{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST002977","ANALYSIS_ID":"AN004890","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":"NEGATIVE","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":"Negative","MASS_ACCURACY":"120,000","AUTOMATIC_GAIN_CONTROL":"45%"},

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

"Data":[{"Metabolite":"RIBOFLAVIN","CSH_R3_Pre_FMT_Neg":"2373484","CSH_R3_Post_FMT_Neg":"4379167","CSH_R4_Pre_FMT_Neg":"229740768","CSH_R4_Post_FMT_Neg":"3002751","CSH_R7_Pre_FMT_Neg":"2731140","CSH_R7_Post_FMT_Neg":"1152644","CSH_R8_Pre_FMT_Neg":"848898","CSH_R8_Post_FMT_Neg":"521382","CSH_R9_Pre_FMT_Neg":"2048773","CSH_R9_Post_FMT_Neg":"2171596","CSH_R12_Pre_FMT_Neg":"3970647","CSH_R12_Post_FMT_Neg":"2467333","CSH_R13_Pre_FMT_Neg":"625622","CSH_R13_Post_FMT_Neg":"388492","CSH_R14_Pre_FMT_Neg":"820781","CSH_R14_Post_FMT_Neg":"1844020","CSH_Blank_Neg_01":"1637","CSH_Blank_Neg_02":"1764.8","CSH_Blank_Neg_03":"2034"},{"Metabolite":"TAURODEOXYCHOLIC ACID","CSH_R3_Pre_FMT_Neg":"634307520","CSH_R3_Post_FMT_Neg":"3220952","CSH_R4_Pre_FMT_Neg":"170085024","CSH_R4_Post_FMT_Neg":"16097839","CSH_R7_Pre_FMT_Neg":"146246992","CSH_R7_Post_FMT_Neg":"238178544","CSH_R8_Pre_FMT_Neg":"8778138624","CSH_R8_Post_FMT_Neg":"29644164","CSH_R9_Pre_FMT_Neg":"74561184","CSH_R9_Post_FMT_Neg":"34546568","CSH_R12_Pre_FMT_Neg":"7758911","CSH_R12_Post_FMT_Neg":"1122559","CSH_R13_Pre_FMT_Neg":"3138255104","CSH_R13_Post_FMT_Neg":"4513799","CSH_R14_Pre_FMT_Neg":"7129125","CSH_R14_Post_FMT_Neg":"4153976","CSH_Blank_Neg_01":"138152","CSH_Blank_Neg_02":"1764.8","CSH_Blank_Neg_03":"141514"},{"Metabolite":"THREONINE","CSH_R3_Pre_FMT_Neg":"20786154","CSH_R3_Post_FMT_Neg":"18010854","CSH_R4_Pre_FMT_Neg":"2077424","CSH_R4_Post_FMT_Neg":"12891626","CSH_R7_Pre_FMT_Neg":"12095876","CSH_R7_Post_FMT_Neg":"1839161","CSH_R8_Pre_FMT_Neg":"5772274","CSH_R8_Post_FMT_Neg":"21396770","CSH_R9_Pre_FMT_Neg":"13139758","CSH_R9_Post_FMT_Neg":"28925448","CSH_R12_Pre_FMT_Neg":"12110442","CSH_R12_Post_FMT_Neg":"53208688","CSH_R13_Pre_FMT_Neg":"16080436","CSH_R13_Post_FMT_Neg":"72968416","CSH_R14_Pre_FMT_Neg":"5025143","CSH_R14_Post_FMT_Neg":"32045720","CSH_Blank_Neg_01":"17961","CSH_Blank_Neg_02":"19387","CSH_Blank_Neg_03":"10968"},{"Metabolite":"SUCRALOSE","CSH_R3_Pre_FMT_Neg":"2351","CSH_R3_Post_FMT_Neg":"2351","CSH_R4_Pre_FMT_Neg":"2351","CSH_R4_Post_FMT_Neg":"2351","CSH_R7_Pre_FMT_Neg":"2351","CSH_R7_Post_FMT_Neg":"2351","CSH_R8_Pre_FMT_Neg":"2351","CSH_R8_Post_FMT_Neg":"31312432","CSH_R9_Pre_FMT_Neg":"2351","CSH_R9_Post_FMT_Neg":"3751","CSH_R12_Pre_FMT_Neg":"187673600","CSH_R12_Post_FMT_Neg":"2351","CSH_R13_Pre_FMT_Neg":"2351","CSH_R13_Post_FMT_Neg":"2351","CSH_R14_Pre_FMT_Neg":"623741568","CSH_R14_Post_FMT_Neg":"2351","CSH_Blank_Neg_01":"2351","CSH_Blank_Neg_02":"1764.8","CSH_Blank_Neg_03":"2034"},{"Metabolite":"4-(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)VALERIC ACID","CSH_R3_Pre_FMT_Neg":"5767738368","CSH_R3_Post_FMT_Neg":"6211216896","CSH_R4_Pre_FMT_Neg":"2536345088","CSH_R4_Post_FMT_Neg":"146534704","CSH_R7_Pre_FMT_Neg":"15312045056","CSH_R7_Post_FMT_Neg":"21109734","CSH_R8_Pre_FMT_Neg":"2425505024","CSH_R8_Post_FMT_Neg":"3925973","CSH_R9_Pre_FMT_Neg":"7257243648","CSH_R9_Post_FMT_Neg":"7856684032","CSH_R12_Pre_FMT_Neg":"5846249984","CSH_R12_Post_FMT_Neg":"1531255552","CSH_R13_Pre_FMT_Neg":"18596388864","CSH_R13_Post_FMT_Neg":"14990947328","CSH_R14_Pre_FMT_Neg":"10707048448","CSH_R14_Post_FMT_Neg":"121018976","CSH_Blank_Neg_01":"573572","CSH_Blank_Neg_02":"385322","CSH_Blank_Neg_03":"977228"},{"Metabolite":"TAUROCHENODEOXYCHOLIC ACID","CSH_R3_Pre_FMT_Neg":"661759168","CSH_R3_Post_FMT_Neg":"2684118","CSH_R4_Pre_FMT_Neg":"80873696","CSH_R4_Post_FMT_Neg":"40776700","CSH_R7_Pre_FMT_Neg":"433218208","CSH_R7_Post_FMT_Neg":"36643180","CSH_R8_Pre_FMT_Neg":"5151060480","CSH_R8_Post_FMT_Neg":"5747022","CSH_R9_Pre_FMT_Neg":"60531092","CSH_R9_Post_FMT_Neg":"9093367","CSH_R12_Pre_FMT_Neg":"3807991","CSH_R12_Post_FMT_Neg":"5923787","CSH_R13_Pre_FMT_Neg":"5324210176","CSH_R13_Post_FMT_Neg":"14365725","CSH_R14_Pre_FMT_Neg":"1825291","CSH_R14_Post_FMT_Neg":"972333","CSH_Blank_Neg_01":"28604","CSH_Blank_Neg_02":"16027","CSH_Blank_Neg_03":"36248"},{"Metabolite":"CHOLESTEROL SULFATE","CSH_R3_Pre_FMT_Neg":"800838720","CSH_R3_Post_FMT_Neg":"944100096","CSH_R4_Pre_FMT_Neg":"497919456","CSH_R4_Post_FMT_Neg":"927573120","CSH_R7_Pre_FMT_Neg":"529274592","CSH_R7_Post_FMT_Neg":"1380795008","CSH_R8_Pre_FMT_Neg":"519999744","CSH_R8_Post_FMT_Neg":"1526411520","CSH_R9_Pre_FMT_Neg":"449951360","CSH_R9_Post_FMT_Neg":"514021120","CSH_R12_Pre_FMT_Neg":"831125696","CSH_R12_Post_FMT_Neg":"2163399424","CSH_R13_Pre_FMT_Neg":"495348160","CSH_R13_Post_FMT_Neg":"426698528","CSH_R14_Pre_FMT_Neg":"503927904","CSH_R14_Post_FMT_Neg":"807301952","CSH_Blank_Neg_01":"577667","CSH_Blank_Neg_02":"598029","CSH_Blank_Neg_03":"30894"},{"Metabolite":"2-HYDROXYBUTANEDIOIC 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MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"Flavonoids","CF.Subclass":"O-methylated flavonoids","CF.Direct.parent":"3''-O-methylated flavonoids","RTP":"4.14"},{"Metabolite":"2-METHYLPROPIONIC ACID [(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-TETRAHYDROPYRAN-2-YL]METHYL ESTER","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"0.942","Precursor.M.Z":"293.0501","Adduct":"[M-H-C4H8O2]-","Collision.energy":"20","Entropy":"2.73","Total.intensity":"2774176","Prec.Purity":"0.776","Compound.name":"[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylpropanoate","IUPAC.or.systematic.name":"2-methylpropionic acid [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl 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compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenols","CF.Subclass":"Methoxyphenols","CF.Direct.parent":"Methoxyphenols","RTP":"2.39"},{"Metabolite":"4-HYDROXY-3-(3-METHYLBUT-2-EN-1-YL)BENZOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"3.862","Precursor.M.Z":"205.0863","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.167","Total.intensity":"1117774","Prec.Purity":"0.972","Compound.name":"4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid","IUPAC.or.systematic.name":"4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoic acid","RefMet.name":"","Database.ID":"HMDB0135898","Source.database":"HMDB","Formula":"C12H14O3","InChIKey":"LBSJJNAMGVDGCU-UHFFFAOYSA-N","SMILES":"CC(C)=CCC1=CC(=CC=C1O)C(O)=O","Score":"364","MSMS.entropy.score":"0.805","Dot.product":"815","Reverse.dot.product":"993","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":"Hydroxybenzoic acid derivatives","RTP":"4.26"},{"Metabolite":"(2S)-3-(4-HYDROXYPHENYL)-2-[[(E)-3-(4-HYDROXYPHENYL)ACRYLOYL]AMINO]PROPIONIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"3.055","Precursor.M.Z":"326.1018","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"3.094","Total.intensity":"825413","Prec.Purity":"0.717","Compound.name":"(2S)-3-(4-Hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid","IUPAC.or.systematic.name":"(2S)-3-(4-hydroxyphenyl)-2-[[(E)-3-(4-hydroxyphenyl)acryloyl]amino]propionic acid","RefMet.name":"","Database.ID":"15825666","Source.database":"PubChem","Formula":"C18H17NO5","InChIKey":"LEEDEKWKJVUWGA-YKXBDCQTSA-N","SMILES":"C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)/C=C/C2=CC=C(C=C2)O)O","Score":"774","MSMS.entropy.score":"0.82","Dot.product":"848","Reverse.dot.product":"971","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and 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LipidBlast","Formula":"C28H52O4","InChIKey":"LIMJAQUNDIERMF-YPKPFQOONA-N","SMILES":"CCCCCCCCCC\\C=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCC","Score":"455","MSMS.entropy.score":"0.673","Dot.product":"593","Reverse.dot.product":"726","MSMS.library.name":"MDLB-NEG","CF.Kingdom":"","CF.Superclass":"","CF.Class":"","CF.Subclass":"","CF.Direct.parent":"","RTP":"12.28"},{"Metabolite":"DEOXYNIVALENOL","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"5.017","Precursor.M.Z":"437.0548","Adduct":"[M-H]-","Collision.energy":"40","Entropy":"3.438","Total.intensity":"6701138","Prec.Purity":"0.944","Compound.name":"Deoxynivalenol","IUPAC.or.systematic.name":"3'',10''-dihydroxy-2''-(hydroxymethyl)-1'',5''-dimethyl-8''-oxaspiro[oxirane-2,12''-tricyclo[7.2.1.0²,�]dodecan]-5''-en-4''-one","RefMet.name":"","Database.ID":"HMDB0036156","Source.database":"HMDB","Formula":"C15H20O6","InChIKey":"LINOMUASTDIRTM-UHFFFAOYSA-N","SMILES":"CC1=CC2OC3C(O)CC(C)(C33CO3)C2(CO)C(O)C1=O","Score":"594","MSMS.entropy.score":"0.657","Dot.product":"671","Reverse.dot.product":"750","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":"Trichothecenes","RTP":"4.43"},{"Metabolite":"3-[4-METHOXY-2-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-PHENYL]PROPIONIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"2.668","Precursor.M.Z":"195.0659","Adduct":"[M-H-C6H10O5]-","Collision.energy":"20","Entropy":"1.385","Total.intensity":"586016","Prec.Purity":"0.953","Compound.name":"3-(2-Glucosyloxy-4-methoxyphenyl)propanoic acid","IUPAC.or.systematic.name":"3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]propionic 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ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.82","Precursor.M.Z":"164.035","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1","Total.intensity":"23548730","Prec.Purity":"0.917","Compound.name":"Formylanthranilic acid","IUPAC.or.systematic.name":"2-formamidobenzoic acid","RefMet.name":"Formylanthranilic acid","Database.ID":"HMDB0004089","Source.database":"HMDB","Formula":"C8H7NO3","InChIKey":"LLLPDUXGHXIXIW-UHFFFAOYSA-N","SMILES":"OC(=O)C1=CC=CC=C1NC=O","Score":"835","MSMS.entropy.score":"0.952","Dot.product":"989","Reverse.dot.product":"995","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 acids","RTP":"1.54"},{"Metabolite":"L-HISTIDYL-L-PROLINE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.126","Precursor.M.Z":"251.1138","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.671","Total.intensity":"4424824","Prec.Purity":"0.962","Compound.name":"His-Pro","IUPAC.or.systematic.name":"L-histidyl-L-proline","RefMet.name":"","Database.ID":"CHEBI:74055","Source.database":"ChEBI","Formula":"C11H16N4O3","InChIKey":"LNCFUHAPNTYMJB-IUCAKERBSA-N","SMILES":"N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(O)=O","Score":"941","MSMS.entropy.score":"0.913","Dot.product":"961","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":"1.29"},{"Metabolite":"N-PALMITOYL 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molecules","CF.Class":"Prenol lipids","CF.Subclass":"Quinone and hydroquinone lipids","CF.Direct.parent":"Tocopherols","RTP":"12.76"},{"Metabolite":"(2S)-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":"InSource","Retention.time":"4.519","Precursor.M.Z":"610.1865","Adduct":"[M-H]-","Collision.energy":"40","Entropy":"3.407","Total.intensity":"667791","Prec.Purity":"0.858","Compound.name":"hesperidin","IUPAC.or.systematic.name":"(2S)-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":"10621","Source.database":"PubChem","Formula":"C28H34O15","InChIKey":"QUQPHWDTPGMPEX-QJBIFVCTSA-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)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O","Score":"529","MSMS.entropy.score":"0.76","Dot.product":"727","Reverse.dot.product":"846","MSMS.library.name":"MONA","CF.Kingdom":"Organic 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derivatives","CF.Direct.parent":"6-aminopurines","RTP":"1.19"},{"Metabolite":"ARABINONIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.597","Precursor.M.Z":"165.0399","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"2.414","Total.intensity":"9017771","Prec.Purity":"0.539","Compound.name":"Arabinonic acid","IUPAC.or.systematic.name":"(2S,3R,4R)-2,3,4,5-tetrahydroxypentanoic acid","RefMet.name":"Arabinonic acid","Database.ID":"HMDB0000539","Source.database":"HMDB","Formula":"C5H10O6","InChIKey":"QXKAIJAYHKCRRA-JJYYJPOSSA-N","SMILES":"OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O","Score":"674","MSMS.entropy.score":"0.808","Dot.product":"633","Reverse.dot.product":"817","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":"Sugar acids and derivatives","RTP":"0.87"},{"Metabolite":"FAHFA 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derivatives","RTP":"2.19"},{"Metabolite":"3-[(2Z,5Z)-2-[[3-(2-CARBOXYETHYL)-5-[(Z)-(5-KETO-4-METHYL-3-VINYL-3-PYRROLIN-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-2-YL]METHYLENE]-5-[(5-KETO-3-METHYL-4-VINYL-PYRROL-2-YL)METHYLENE]-4-METHYL-3-PYRROLIN-3-YL]PROPIONIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"5.719","Precursor.M.Z":"581.239","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.401","Total.intensity":"2620551","Prec.Purity":"1","Compound.name":"Biliverdin","IUPAC.or.systematic.name":"3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(5-keto-4-methyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylene]-5-[(5-keto-3-methyl-4-vinyl-pyrrol-2-yl)methylene]-4-methyl-3-pyrrolin-3-yl]propionic 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derivatives","CF.Subclass":"Bilirubins","CF.Direct.parent":"Bilirubins","RTP":"6.45"},{"Metabolite":"1-METHYLGUANINE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"1.313","Precursor.M.Z":"354.1052","Adduct":"[M-H]-","Collision.energy":"40","Entropy":"1.506","Total.intensity":"545083","Prec.Purity":"0.842","Compound.name":"1-Methylguanine","IUPAC.or.systematic.name":"2-amino-1-methyl-6,7-dihydro-1H-purin-6-one","RefMet.name":"1-Methylguanine","Database.ID":"HMDB0003282","Source.database":"HMDB","Formula":"C6H7N5O","InChIKey":"RFLVMTUMFYRZCB-UHFFFAOYSA-N","SMILES":"CN1C(N)=NC2=C(NC=N2)C1=O","Score":"691","MSMS.entropy.score":"0.69","Dot.product":"905","Reverse.dot.product":"960","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Imidazopyrimidines","CF.Subclass":"Purines and purine derivatives","CF.Direct.parent":"6-oxopurines","RTP":"1.56"},{"Metabolite":"N-ACETYLGLUTAMIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.48","Precursor.M.Z":"188.0556","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"2.042","Total.intensity":"15546240","Prec.Purity":"0.968","Compound.name":"N-Acetyl-L-glutamic acid","IUPAC.or.systematic.name":"(2S)-2-acetamidoglutaric acid","RefMet.name":"N-acetylglutamic acid","Database.ID":"70914","Source.database":"PubChem","Formula":"C7H11NO5","InChIKey":"RFMMMVDNIPUKGG-YFKPBYRVSA-N","SMILES":"CC(=O)N[C@@H](CCC(=O)O)C(=O)O","Score":"984","MSMS.entropy.score":"0.976","Dot.product":"987","Reverse.dot.product":"997","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":"Glutamic acid and derivatives","RTP":"0.99"},{"Metabolite":"3,4-DIHYDROXYMANDELIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.511","Precursor.M.Z":"165.0187","Adduct":"[M-H-H2O]-","Collision.energy":"20","Entropy":"1.402","Total.intensity":"194692","Prec.Purity":"0.923","Compound.name":"3,4-Dihydroxymandelic acid","IUPAC.or.systematic.name":"2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid","RefMet.name":"3,4-Dihydroxymandelic acid","Database.ID":"HMDB0001866","Source.database":"HMDB","Formula":"C8H8O5","InChIKey":"RGHMISIYKIHAJW-UHFFFAOYSA-N","SMILES":"OC(C(O)=O)C1=CC=C(O)C(O)=C1","Score":"299","MSMS.entropy.score":"0.672","Dot.product":"847","Reverse.dot.product":"983","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Phenols","CF.Subclass":"Benzenediols","CF.Direct.parent":"Catechols","RTP":"0.94"},{"Metabolite":"(4R)-4-[(3R,5S,9S,10S,12S,13R,14S,17R)-3,12-DIHYDROXY-7-KETO-10,13-DIMETHYL-1,2,3,4,5,6,8,9,11,12,14,15,16,17-TETRADECAHYDROCYCLOPENTA[A]PHENANTHREN-17-YL]VALERIC 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alcohols and derivatives","CF.Direct.parent":"Dihydroxy bile acids, alcohols and derivatives","RTP":"6.32"},{"Metabolite":"N-AMIDINO-L-GLUTAMATE","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.508","Precursor.M.Z":"146.0453","Adduct":"[M-H-CH2N2]-","Collision.energy":"20","Entropy":"1.223","Total.intensity":"9153469","Prec.Purity":"0.963","Compound.name":"N-Amidino-L-glutamate","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:7246","Source.database":"ChEBI","Formula":"C6H11N3O4","InChIKey":"RHVVRMJOHATSPD-VKHMYHEASA-N","SMILES":"NC(=N)N[C@@H](CCC(O)=O)C(O)=O","Score":"878","MSMS.entropy.score":"0.883","Dot.product":"964","Reverse.dot.product":"979","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":"Glutamic acid and derivatives","RTP":"0.81"},{"Metabolite":"3-HYDROXY-2-METHYL-BENZOIC ACID","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"1.076","Precursor.M.Z":"107.0498","Adduct":"[M-H-CO2]-","Collision.energy":"80","Entropy":"2.408","Total.intensity":"167393","Prec.Purity":"0.98","Compound.name":"3-Hydroxy-2-methylbenzoic Acid","IUPAC.or.systematic.name":"3-hydroxy-2-methyl-benzoic acid","RefMet.name":"","Database.ID":"252023","Source.database":"PubChem","Formula":"C8H8O3","InChIKey":"RIERSGULWXEJKL-UHFFFAOYSA-N","SMILES":"CC1=C(C=CC=C1O)C(=O)O","Score":"225","MSMS.entropy.score":"0.698","Dot.product":"784","Reverse.dot.product":"885","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":"Hydroxybenzoic acid derivatives","RTP":"2.02"},{"Metabolite":"(3S,4R,5R)-1,3,4,5-TETRAHYDROXY-6-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-HEXAN-2-ONE","ID.level":"MSI2A","Match.type":"InSource","Retention.time":"0.618","Precursor.M.Z":"401.1299","Adduct":"[M+Cl]-","Collision.energy":"20","Entropy":"2.189","Total.intensity":"38088738","Prec.Purity":"0.992","Compound.name":"6-O-alpha-D-Glucopyranosyl-D-fructose","IUPAC.or.systematic.name":"(3S,4R,5R)-1,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexan-2-one","RefMet.name":"","Database.ID":"83686","Source.database":"PubChem","Formula":"C12H22O11","InChIKey":"RJPPRBMGVWEZRR-WTZPKTTFSA-N","SMILES":"C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)O)O)O","Score":"963","MSMS.entropy.score":"0.816","Dot.product":"972","Reverse.dot.product":"978","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Fatty Acyls","CF.Subclass":"Fatty acyl glycosides","CF.Direct.parent":"Fatty acyl glycosides of mono- and disaccharides","RTP":"1.1"},{"Metabolite":"SULFURIC ACID [(1R,2R,3R)-3-ACETAMIDO-1-[(1R)-1,2-DIHYDROXYETHYL]-2-HYDROXY-4-KETO-BUTYL] ESTER","ID.level":"MSI2A","Match.type":"Regular","Retention.time":"0.551","Precursor.M.Z":"300.0392","Adduct":"[M-H]-","Collision.energy":"40","Entropy":"1.563","Total.intensity":"2290980","Prec.Purity":"0.991","Compound.name":"N-Acetyl-D-galactosamine 4-sulfate","IUPAC.or.systematic.name":"sulfuric acid [(1R,2R,3R)-3-acetamido-1-[(1R)-1,2-dihydroxyethyl]-2-hydroxy-4-keto-butyl] ester","RefMet.name":"","Database.ID":"170758","Source.database":"PubChem","Formula":"C8H15NO9S","InChIKey":"RKFMAQNDSSSRTH-OSMVPFSASA-N","SMILES":"CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)OS(=O)(=O)O)O","Score":"883","MSMS.entropy.score":"0.824","Dot.product":"951","Reverse.dot.product":"967","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic 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derivatives","RTP":"4.3"},{"Metabolite":"N-[(2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL]ACETAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.842","Precursor.M.Z":"400.3063","Adduct":"[M+CH3COO]-","Collision.energy":"20","Entropy":"0.859","Total.intensity":"1067495","Prec.Purity":"1","Compound.name":"N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]acetamide","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"CHEBI:92736","Source.database":"ChEBI","Formula":"C20H39NO3","InChIKey":"BLTCBVOJNNKFKC-VQTJNVASSA-N","SMILES":"CCCCCCCCCCCCCC=C[C@H]([C@H](CO)NC(=O)C)O","Score":"783","MSMS.entropy.score":"0.806","Dot.product":"818","Reverse.dot.product":"826","MSMS.library.name":"LipidBlast-Neg","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Alcohols and polyols","CF.Direct.parent":"Secondary alcohols","RTP":"9.81"},{"Metabolite":"3-(4-HYDROXY-3-METHOXYPHENYL)PROPANOIC 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acids","RTP":"2.8"},{"Metabolite":"(3R)-3-[(5-CARBOXYPENTANOYL)OXY]-4-(TRIMETHYLAZANIUMYL)BUTANOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.486","Precursor.M.Z":"145.0499","Adduct":"[M-H-C7H13NO2]-","Collision.energy":"20","Entropy":"1.61","Total.intensity":"382849","Prec.Purity":"0.816","Compound.name":"O-adipoyl-L-carnitine","IUPAC.or.systematic.name":"(3R)-3-[(5-carboxypentanoyl)oxy]-4-(trimethylazaniumyl)butanoate","RefMet.name":"","Database.ID":"CHEBI:86507","Source.database":"ChEBI","Formula":"C13H23NO6","InChIKey":"BSVHAXJKBCWVDA-SNVBAGLBSA-N","SMILES":"C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC(O)=O","Score":"801","MSMS.entropy.score":"0.728","Dot.product":"918","Reverse.dot.product":"978","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 carnitines","RTP":"2.65"},{"Metabolite":"(2R)-3-{[(2,3-DIHYDROXYPROPOXY)(HYDROXY)PHOSPHORYL]OXY}-2-HYDROXYPROPYL HEXADECANOATE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.118","Precursor.M.Z":"483.2729","Adduct":"[M-H]-","Collision.energy":"40","Entropy":"0.958","Total.intensity":"2654446","Prec.Purity":"0.947","Compound.name":"1-palmitoyl-sn-glycero-3-phosphoglycerol","IUPAC.or.systematic.name":"(2R)-3-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate","RefMet.name":"","Database.ID":"CHEBI:85407","Source.database":"ChEBI","Formula":"C22H45O9P","InChIKey":"BVJSKAUUFXBDOB-BPGUCPLFSA-N","SMILES":"CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)CO","Score":"799","MSMS.entropy.score":"0.752","Dot.product":"954","Reverse.dot.product":"989","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphoglycerols","CF.Direct.parent":"Lysophosphatidylglycerols","RTP":"7.31"},{"Metabolite":"3-ETHOXY-4-HYDROXYBENZALDEHYDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.706","Precursor.M.Z":"136.016","Adduct":"[M-H-C2H5]-","Collision.energy":"20","Entropy":"1.57","Total.intensity":"117544","Prec.Purity":"0.88","Compound.name":"Ethyl vanillin","IUPAC.or.systematic.name":"3-ethoxy-4-hydroxybenzaldehyde","RefMet.name":"","Database.ID":"HMDB0029665","Source.database":"HMDB","Formula":"C9H10O3","InChIKey":"CBOQJANXLMLOSS-UHFFFAOYSA-N","SMILES":"CCOC1=C(O)C=CC(C=O)=C1","Score":"538","MSMS.entropy.score":"0.795","Dot.product":"774","Reverse.dot.product":"946","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbonyl 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LipidBlast","Formula":"C40H75NO9","InChIKey":"CIFMWAKWQVZPHY-HTHZRAQTNA-N","SMILES":"CCCCCCCCCCCC\\C=C\\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCC\\C=C/CCCCCCCCC","Score":"387","MSMS.entropy.score":"0.702","Dot.product":"864","Reverse.dot.product":"935","MSMS.library.name":"MDLB-NEG","CF.Kingdom":"NA","CF.Superclass":"NA","CF.Class":"NA","CF.Subclass":"NA","CF.Direct.parent":"NA","RTP":"10.59"},{"Metabolite":"N-[1-(1H-BENZIMIDAZOL-2-YL)ETHYL]BENZENESULFONAMIDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.897","Precursor.M.Z":"156.0125","Adduct":"[M-H-C9H8N2]-","Collision.energy":"40","Entropy":"1.75","Total.intensity":"290012","Prec.Purity":"0.962","Compound.name":"N-[1-(1H-Benzimidazol-2-yl)ethyl]benzenesulfonamide","IUPAC.or.systematic.name":"N-[1-(1H-benzimidazol-2-yl)ethyl]benzenesulfonamide","RefMet.name":"","Database.ID":"4755009","Source.database":"PubChem","Formula":"C15H15N3O2S","InChIKey":"CLCPIWPAHNVTNV-UHFFFAOYSA-N","SMILES":"CC(C1=NC2=CC=CC=C2N1)NS(=O)(=O)C3=CC=CC=C3","Score":"660","MSMS.entropy.score":"0.792","Dot.product":"868","Reverse.dot.product":"970","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"Benzenesulfonamides","CF.Direct.parent":"Benzenesulfonamides","RTP":"5.63"},{"Metabolite":"2-[3-[3-HYDROXY-4-(4-HYDROXYPHENYL)-2,5-DIMETHOXY-PHENYL]-5-KETO-2H-FURAN-2-YL]ACETIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.464","Precursor.M.Z":"385.0914","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.865","Total.intensity":"780110","Prec.Purity":"0.69","Compound.name":"2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid","IUPAC.or.systematic.name":"2-[3-[3-hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxy-phenyl]-5-keto-2H-furan-2-yl]acetic 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acid","RefMet.name":"","Database.ID":"23872059","Source.database":"PubChem","Formula":"C11H18O5","InChIKey":"DHVXMTMJTVCPBB-UHFFFAOYSA-N","SMILES":"C=C(C(CCCCCCO)C(=O)O)C(=O)O","Score":"431","MSMS.entropy.score":"0.75","Dot.product":"892","Reverse.dot.product":"990","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":"2.39"},{"Metabolite":"(2S)-2-AMINO-3-(4-HYDROXYPHENYL)PROPIONIC ACID TERT-BUTYL ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.87","Precursor.M.Z":"180.0667","Adduct":"[M-H-C4H8]-","Collision.energy":"40","Entropy":"1.459","Total.intensity":"4742757","Prec.Purity":"0.962","Compound.name":"Tert-Butyl L-tyrosinate","IUPAC.or.systematic.name":"(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid tert-butyl ester","RefMet.name":"","Database.ID":"6950582","Source.database":"PubChem","Formula":"C13H19NO3","InChIKey":"DIGHFXIWRPMGSA-NSHDSACASA-N","SMILES":"CC(C)(C)OC(=O)[C@H](CC1=CC=C(C=C1)O)N","Score":"887","MSMS.entropy.score":"0.753","Dot.product":"954","Reverse.dot.product":"980","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"","CF.Superclass":"","CF.Class":"","CF.Subclass":"","CF.Direct.parent":"","RTP":"4.16"},{"Metabolite":"3-[4-(1-CARBOXYETHYL)PHENYL]-2-METHYLPROPANOIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.602","Precursor.M.Z":"235.0974","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0.535","Total.intensity":"17446495","Prec.Purity":"0.972","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":"592","MSMS.entropy.score":"0.715","Dot.product":"937","Reverse.dot.product":"966","MSMS.library.name":"MONA","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":"4-[[4-(4-FLUOROPHENYL)PIPERIDIN-3-YL]METHOXY]-2-METHOXYPHENOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.735","Precursor.M.Z":"123.0082","Adduct":"[M-H-C13H18FN]-","Collision.energy":"20","Entropy":"1.203","Total.intensity":"614923","Prec.Purity":"0.549","Compound.name":"(-)-trans-4-[4-(4''-Fluorophenyl)-3-piperidinylmethoxy]-2-methoxyphenol(Paroxetine metabolite)","IUPAC.or.systematic.name":"4-[[4-(4-fluorophenyl)piperidin-3-yl]methoxy]-2-methoxyphenol","RefMet.name":"","Database.ID":"10359344","Source.database":"PubChem","Formula":"C19H22FNO3","InChIKey":"DTXXMQRFTUCBHG-UHFFFAOYSA-N","SMILES":"COC1=C(C=CC(=C1)OCC2CNCCC2C3=CC=C(C=C3)F)O","Score":"438","MSMS.entropy.score":"0.663","Dot.product":"794","Reverse.dot.product":"999","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Piperidines","CF.Subclass":"Phenylpiperidines","CF.Direct.parent":"Phenylpiperidines","RTP":"7.17"},{"Metabolite":"(5Z)-4-[(E)-3-(4-HYDROXY-3-METHOXY-PHENYL)ACRYLOYL]OXY-2-METHYL-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYETHYLIDENE]CYCLOPENTENE-1-CARBOXYLIC 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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":"3.69"},{"Metabolite":"CER 18:0;2O/17:0;(3OH)","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"13.963","Precursor.M.Z":"628.5527","Adduct":"[M+CH3COO]-","Collision.energy":"20","Entropy":"0.827","Total.intensity":"128852354","Prec.Purity":"0.984","Compound.name":"Cer 18:0;2O/17:0;(3OH)","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0076891","Source.database":"MS-DIAL LipidBlast","Formula":"C35H71NO4","InChIKey":"FCAGLPTUQJDWLS-UHFFFAOYNA-N","SMILES":"CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC","Score":"355","MSMS.entropy.score":"0.665","Dot.product":"820","Reverse.dot.product":"847","MSMS.library.name":"MDLB-NEG","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like 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acid","IUPAC.or.systematic.name":"1,2-diethyl benzene-1,2-dicarboxylate","RefMet.name":"","Database.ID":"HMDB0094660","Source.database":"HMDB","Formula":"C12H14O4","InChIKey":"FLKPEMZONWLCSK-UHFFFAOYSA-N","SMILES":"CCOC(=O)C1=CC=CC=C1C(=O)OCC","Score":"485","MSMS.entropy.score":"0.692","Dot.product":"728","Reverse.dot.product":"947","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":"5.75"},{"Metabolite":"FAHFA 22:4/22:3","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.777","Precursor.M.Z":"663.5388","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0","Total.intensity":"14470290","Prec.Purity":"1","Compound.name":"FAHFA 22:4/22:3","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0213127","Source.database":"MS-DIAL LipidBlast","Formula":"C44H72O4","InChIKey":"FMEKLQDFVCKAQR-VKBWLZLZNA-N","SMILES":"CCCCC\\C=C/C\\C=C/C\\C=C/C(CCCCCCCC(O)=O)OC(=O)CCCCCCCC\\C=C/C\\C=C/C\\C=C/C\\C=C/CC","Score":"524","MSMS.entropy.score":"0.732","Dot.product":"932","Reverse.dot.product":"932","MSMS.library.name":"MDLB-NEG","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":"12.44"},{"Metabolite":"FAHFA 20:1/20:0","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.443","Precursor.M.Z":"619.5675","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0","Total.intensity":"10882899","Prec.Purity":"0.98","Compound.name":"FAHFA 20:1/20:0","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0212444","Source.database":"MS-DIAL LipidBlast","Formula":"C40H76O4","InChIKey":"FVUVWQPWWJWUHE-NXVVXOECNA-N","SMILES":"CCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCC\\C=C/CCCCCCCC","Score":"524","MSMS.entropy.score":"0.732","Dot.product":"932","Reverse.dot.product":"932","MSMS.library.name":"MDLB-NEG","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":"12.5"},{"Metabolite":"FAHFA 18:2/18:1","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"9.827","Precursor.M.Z":"559.4732","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0","Total.intensity":"93881616","Prec.Purity":"0.994","Compound.name":"FAHFA 18:2/18:1","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0211990","Source.database":"MS-DIAL LipidBlast","Formula":"C36H64O4","InChIKey":"GKFRCWOFCMCBNW-GSCXELOCNA-N","SMILES":"CCCCCCCC\\C=C/C(CCCCCCC(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/CCCCC","Score":"524","MSMS.entropy.score":"0.732","Dot.product":"932","Reverse.dot.product":"932","MSMS.library.name":"MDLB-NEG","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":"12.45"},{"Metabolite":"1,3,4-TRIHYDROXY-5-[(E)-3-[2-(4-HYDROXY-3-METHOXY-PHENYL)-7-METHOXY-3-METHYLOL-COUMARAN-5-YL]ACRYLOYL]OXY-CYCLOHEXANECARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.509","Precursor.M.Z":"191.0563","Adduct":"[M-H-C20H18O6]-","Collision.energy":"40","Entropy":"2.464","Total.intensity":"3003098","Prec.Purity":"0.93","Compound.name":"1,3,4-Trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid","IUPAC.or.systematic.name":"1,3,4-trihydroxy-5-[(E)-3-[2-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-3-methylol-coumaran-5-yl]acryloyl]oxy-cyclohexanecarboxylic acid","RefMet.name":"","Database.ID":"45782923","Source.database":"PubChem","Formula":"C27H30O12","InChIKey":"GQMNGGACVSAOEC-ZZXKWVIFSA-N","SMILES":"COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)OC4CC(CC(C4O)O)(C(=O)O)O","Score":"923","MSMS.entropy.score":"0.884","Dot.product":"967","Reverse.dot.product":"973","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Phenylpropanoids and polyketides","CF.Class":"2-arylbenzofuran flavonoids","CF.Subclass":"","CF.Direct.parent":"2-arylbenzofuran flavonoids","RTP":"4.05"},{"Metabolite":"FAHFA 4:0/18:1","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.102","Precursor.M.Z":"367.2837","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.166","Total.intensity":"2984633","Prec.Purity":"0.851","Compound.name":"FAHFA 4:0/18:1","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0213969","Source.database":"MS-DIAL LipidBlast","Formula":"C22H40O4","InChIKey":"GSQXEMQNEFVBOI-LGMDPLHJNA-N","SMILES":"CCCCCCCC\\C=C/C(CCCCCCC(O)=O)OC(=O)CCC","Score":"632","MSMS.entropy.score":"0.898","Dot.product":"833","Reverse.dot.product":"851","MSMS.library.name":"MDLB-NEG","CF.Kingdom":"","CF.Superclass":"","CF.Class":"","CF.Subclass":"","CF.Direct.parent":"","RTP":"11.51"},{"Metabolite":"(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-DIHYDROXYPHENYL)PROP-2-ENOYL]OXY}-1,3,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC ACID","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.516","Precursor.M.Z":"191.0564","Adduct":"[M-H-C9H6O3]-","Collision.energy":"40","Entropy":"2.624","Total.intensity":"1454076","Prec.Purity":"0.916","Compound.name":"Cryptochlorogenic acid","IUPAC.or.systematic.name":"(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid","RefMet.name":"","Database.ID":"HMDB0030653","Source.database":"HMDB","Formula":"C16H18O9","InChIKey":"GYFFKZTYYAFCTR-JUHZACGLSA-N","SMILES":"O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O","Score":"877","MSMS.entropy.score":"0.873","Dot.product":"931","Reverse.dot.product":"976","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":"Quinic acids and derivatives","RTP":"1.79"},{"Metabolite":"CAR(DC5:0(3ME))","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.485","Precursor.M.Z":"145.0501","Adduct":"[M-H-C7H13NO2]-","Collision.energy":"20","Entropy":"0.846","Total.intensity":"8865719","Prec.Purity":"0.96","Compound.name":"3-Methylglutarylcarnitine","IUPAC.or.systematic.name":"3-[(4-carboxy-3-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate","RefMet.name":"CAR(DC5:0(3Me))","Database.ID":"HMDB0000552","Source.database":"HMDB","Formula":"C13H23NO6","InChIKey":"HFCPFJNSBPQJDP-UHFFFAOYSA-N","SMILES":"CC(CC(O)=O)CC(=O)OC(CC([O-])=O)C[N+](C)(C)C","Score":"891","MSMS.entropy.score":"0.989","Dot.product":"991","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 acid esters","CF.Direct.parent":"Acyl carnitines","RTP":"2.64"},{"Metabolite":"PINORESINOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.704","Precursor.M.Z":"151.0397","Adduct":"[M-H-C12H14O3]-","Collision.energy":"20","Entropy":"0.545","Total.intensity":"1615799","Prec.Purity":"0.878","Compound.name":"(+)-pinoresinol","IUPAC.or.systematic.name":"(7alpha,7''alpha,8alpha,8''alpha)-3,3''-dimethoxy-7,9'':7'',9-diepoxylignane-4,4''-diol","RefMet.name":"Pinoresinol","Database.ID":"CHEBI:40","Source.database":"ChEBI","Formula":"C20H22O6","InChIKey":"HGXBRUKMWQGOIE-AFHBHXEDSA-N","SMILES":"[H][C@]12CO[C@H](c3ccc(O)c(OC)c3)[C@@]1([H])CO[C@@H]2c1ccc(O)c(OC)c1","Score":"594","MSMS.entropy.score":"0.731","Dot.product":"977","Reverse.dot.product":"999","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Lignans, neolignans and related compounds","CF.Class":"Furanoid lignans","CF.Subclass":"NA","CF.Direct.parent":"Furanoid lignans","RTP":"6.11"},{"Metabolite":"FAHFA 18:3/18:2","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"9.232","Precursor.M.Z":"555.4417","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0","Total.intensity":"47082008","Prec.Purity":"1","Compound.name":"FAHFA 18:3/18:2","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0212047","Source.database":"MS-DIAL LipidBlast","Formula":"C36H60O4","InChIKey":"IAOYSCCQUOMEOA-QWLHRQDMNA-N","SMILES":"CCCCC\\C=C/C\\C=C/C(CCCCCCC(O)=O)OC(=O)CCCCCCC\\C=C/C\\C=C/C\\C=C/CC","Score":"524","MSMS.entropy.score":"0.732","Dot.product":"932","Reverse.dot.product":"932","MSMS.library.name":"LipidBlast-Neg","CF.Kingdom":"","CF.Superclass":"","CF.Class":"","CF.Subclass":"","CF.Direct.parent":"","RTP":"12.44"},{"Metabolite":"3,4-DIHYDROXYBENZALDEHYDE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"16.262","Precursor.M.Z":"137.0245","Adduct":"[M-H]-","Collision.energy":"80","Entropy":"1.502","Total.intensity":"42505","Prec.Purity":"0.954","Compound.name":"3,4-Dihydroxybenzaldehyde","IUPAC.or.systematic.name":"3,4-dihydroxybenzaldehyde","RefMet.name":"","Database.ID":"HMDB0059965","Source.database":"HMDB","Formula":"C7H6O3","InChIKey":"IBGBGRVKPALMCQ-UHFFFAOYSA-N","SMILES":"OC1=CC=C(C=O)C=C1O","Score":"478","MSMS.entropy.score":"0.69","Dot.product":"896","Reverse.dot.product":"941","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":"Hydroxybenzaldehydes","RTP":"1.42"},{"Metabolite":"2-[HYDROXY-[(2R)-2-HYDROXY-3-STEAROYLOXY-PROPOXY]PHOSPHORYL]OXYETHYL-TRIMETHYL-AMMONIUM","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"11.768","Precursor.M.Z":"582.378","Adduct":"[M+CH3COO]-","Collision.energy":"20","Entropy":"0.507","Total.intensity":"37354949","Prec.Purity":"0.999","Compound.name":"1-Stearoyl-sn-glycero-3-phosphocholine","IUPAC.or.systematic.name":"2-[hydroxy-[(2R)-2-hydroxy-3-stearoyloxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium","RefMet.name":"","Database.ID":"497300","Source.database":"PubChem","Formula":"C26H55NO7P","InChIKey":"IHNKQIMGVNPMTC-RUZDIDTESA-O","SMILES":"CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O","Score":"682","MSMS.entropy.score":"0.876","Dot.product":"803","Reverse.dot.product":"807","MSMS.library.name":"LipidBlast-Neg","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"Lysophosphatidylcholines","RTP":"10.33"},{"Metabolite":"3-ISOCHROMANONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.892","Precursor.M.Z":"147.0444","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.1","Total.intensity":"742536","Prec.Purity":"0.989","Compound.name":"3-Isochromanone","IUPAC.or.systematic.name":"isochroman-3-one","RefMet.name":"3-Isochromanone","Database.ID":"78092","Source.database":"PubChem","Formula":"C9H8O2","InChIKey":"ILHLUZUMRJQEAH-UHFFFAOYSA-N","SMILES":"C1C2=CC=CC=C2COC1=O","Score":"744","MSMS.entropy.score":"0.879","Dot.product":"900","Reverse.dot.product":"901","MSMS.library.name":"MONA","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzopyrans","CF.Subclass":"2-benzopyrans","CF.Direct.parent":"2-benzopyrans","RTP":"3.63"},{"Metabolite":"FAHFA 17:0/18:0","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.616","Precursor.M.Z":"551.5052","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0.904","Total.intensity":"4144564","Prec.Purity":"0.868","Compound.name":"FAHFA 17:0/18:0","IUPAC.or.systematic.name":"","RefMet.name":"","Database.ID":"MDLB:0211709","Source.database":"MS-DIAL LipidBlast","Formula":"C35H68O4","InChIKey":"IMSVZRAIPHPOKC-UHFFFAOYNA-N","SMILES":"CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(O)=O","Score":"308","MSMS.entropy.score":"0.652","Dot.product":"738","Reverse.dot.product":"770","MSMS.library.name":"MDLB-NEG","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":"12.67"},{"Metabolite":"3-SUCCINOYLPYRIDINE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.018","Precursor.M.Z":"178.0503","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"0.48","Total.intensity":"4583739","Prec.Purity":"0.969","Compound.name":"3-Succinoylpyridine","IUPAC.or.systematic.name":"4-oxo-4-(pyridin-3-yl)butanoic acid","RefMet.name":"3-Succinoylpyridine","Database.ID":"HMDB0000992","Source.database":"HMDB","Formula":"C9H9NO3","InChIKey":"JGSUNMCABQUBOY-UHFFFAOYSA-N","SMILES":"OC(=O)CCC(=O)C1=CC=CN=C1","Score":"590","MSMS.entropy.score":"0.829","Dot.product":"973","Reverse.dot.product":"999","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic acids and derivatives","CF.Class":"Keto acids and derivatives","CF.Subclass":"Gamma-keto acids and derivatives","CF.Direct.parent":"Gamma-keto acids and derivatives","RTP":"2.1"},{"Metabolite":"(2R,3S,4S,5R,6R)-2-METHYLOL-6-[[(2R,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-[(1R)-4-(3-HYDROXYBUTYL)-3,5,5-TRIMETHYL-CYCLOHEX-3-EN-1-YL]OXY-TETRAHYDROPYRAN-2-YL]METHOXY]TETRAHYDROPYRAN-3,4,5-TRIOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.61","Precursor.M.Z":"179.0554","Adduct":"[M-H-C19H32O6]-","Collision.energy":"20","Entropy":"2.256","Total.intensity":"14836632","Prec.Purity":"0.991","Compound.name":"(2R,3S,4S,5R,6R)-2-(Hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol","IUPAC.or.systematic.name":"(2R,3S,4S,5R,6R)-2-methylol-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R)-4-(3-hydroxybutyl)-3,5,5-trimethyl-cyclohex-3-en-1-yl]oxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol","RefMet.name":"","Database.ID":"16095196","Source.database":"PubChem","Formula":"C25H44O12","InChIKey":"JPFKTKCDYZBLOK-KDBLSNNFSA-N","SMILES":"CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)(C)C)CCC(C)O","Score":"820","MSMS.entropy.score":"0.804","Dot.product":"841","Reverse.dot.product":"855","MSMS.library.name":"NIST20 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acids","RTP":"0.99"},{"Metabolite":"1-(9E-HEXADECENOYL)-SN-GLYCERO-3-PHOSPHOCHOLINE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"10.152","Precursor.M.Z":"552.3311","Adduct":"[M+CH3COO]-","Collision.energy":"20","Entropy":"0.851","Total.intensity":"732208","Prec.Purity":"1","Compound.name":"PC(16:1(9E)/0:0)","IUPAC.or.systematic.name":"1-(9E-hexadecenoyl)-sn-glycero-3-phosphocholine","RefMet.name":"","Database.ID":"LMGP01050021","Source.database":"LipidMaps","Formula":"C24H48NO7P","InChIKey":"LFUDDCMNKWEORN-BREAQWACSA-N","SMILES":"[C@](COC(=O)CCCCCCC/C=C/CCCCCC)(O)([H])COP(OCC[N+](C)(C)C)([O-])=O","Score":"680","MSMS.entropy.score":"0.833","Dot.product":"810","Reverse.dot.product":"828","MSMS.library.name":"MDLB-NEG","CF.Kingdom":"Organic compounds","CF.Superclass":"Lipids and lipid-like molecules","CF.Class":"Glycerophospholipids","CF.Subclass":"Glycerophosphocholines","CF.Direct.parent":"1-acyl-sn-glycero-3-phosphocholines","RTP":"8.95"},{"Metabolite":"2-[[(6-METHOXY-1H-BENZIMIDAZOL-2-YL)THIO]METHYL]-3,5-DIMETHYL-4-PYRIDONE","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"4.303","Precursor.M.Z":"314.0959","Adduct":"[M-H]-","Collision.energy":"20","Entropy":"1.134","Total.intensity":"1857904","Prec.Purity":"0.986","Compound.name":"4-Hydroxy Omeprazole Sulfide","IUPAC.or.systematic.name":"2-[[(6-methoxy-1H-benzimidazol-2-yl)thio]methyl]-3,5-dimethyl-4-pyridone","RefMet.name":"","Database.ID":"54055259","Source.database":"PubChem","Formula":"C16H17N3O2S","InChIKey":"LVUFHVGKGMRSQW-UHFFFAOYSA-N","SMILES":"CC1=CNC(=C(C1=O)C)CSC2=NC3=C(N2)C=C(C=C3)OC","Score":"483","MSMS.entropy.score":"0.791","Dot.product":"801","Reverse.dot.product":"833","MSMS.library.name":"NIST17 MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic compounds","CF.Class":"Benzimidazoles","CF.Subclass":"NA","CF.Direct.parent":"Benzimidazoles","RTP":"5.64"},{"Metabolite":"2-[(Z)-3-(4-HYDROXYPHENYL)ACRYLOYL]OXY-3-METHYL-3-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXY-BUTYRIC ACID [4-[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-METHYLOL-TETRAHYDROPYRAN-2-YL]OXYBENZYL] ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.937","Precursor.M.Z":"295.1022","Adduct":"[M-H-C22H22O8]-","Collision.energy":"20","Entropy":"0.975","Total.intensity":"2239834","Prec.Purity":"0.949","Compound.name":"[4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate","IUPAC.or.systematic.name":"2-[(Z)-3-(4-hydroxyphenyl)acryloyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-butyric acid [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester","RefMet.name":"","Database.ID":"45359874","Source.database":"PubChem","Formula":"C33H42O17","InChIKey":"LZXXRASHAINSDN-ZLFKWPTHSA-N","SMILES":"CC(C)(C(C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)/C=C\\C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O","Score":"205","MSMS.entropy.score":"0.701","Dot.product":"470","Reverse.dot.product":"874","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organic oxygen compounds","CF.Class":"Organooxygen compounds","CF.Subclass":"Carbohydrates and carbohydrate conjugates","CF.Direct.parent":"Glycosyl compounds","RTP":"5.24"},{"Metabolite":"(2R,3R,4S,5S,6R)-2-[(2E)-6-HYDROXY-2,6-DIMETHYL-OCTA-2,7-DIENOXY]-6-[[(2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDROPYRAN-2-YL]OXYMETHYL]TETRAHYDROPYRAN-3,4,5-TRIOL","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"0.595","Precursor.M.Z":"149.045","Adduct":"[M-H-C16H26O6]-","Collision.energy":"20","Entropy":"1.835","Total.intensity":"2764137","Prec.Purity":"0.982","Compound.name":"(2R,3R,4S,5S,6R)-2-[(2E)-6-Hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol","IUPAC.or.systematic.name":"(2R,3R,4S,5S,6R)-2-[(2E)-6-hydroxy-2,6-dimethyl-octa-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol","RefMet.name":"","Database.ID":"129008955","Source.database":"PubChem","Formula":"C21H36O11","InChIKey":"MACZNRHYPPXPRL-ORGBDTRNSA-N","SMILES":"C/C(=C\\CCC(C)(C=C)O)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O","Score":"594","MSMS.entropy.score":"0.755","Dot.product":"742","Reverse.dot.product":"797","MSMS.library.name":"NIST20 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compounds","CF.Superclass":"Benzenoids","CF.Class":"Benzene and substituted derivatives","CF.Subclass":"NA","CF.Direct.parent":"Benzene and substituted derivatives","RTP":"4.12"},{"Metabolite":"3-KETO-4H-QUINOXALINE-2-CARBOXYLIC ACID ETHYL ESTER","ID.level":"MSI2B","Match.type":"Regular","Retention.time":"1.666","Precursor.M.Z":"189.0298","Adduct":"[M-H-C2H4]-","Collision.energy":"20","Entropy":"0.309","Total.intensity":"1520886","Prec.Purity":"0.867","Compound.name":"Ethyl 3-hydroxyquinoxaline-2-carboxylate","IUPAC.or.systematic.name":"3-keto-4H-quinoxaline-2-carboxylic acid ethyl ester","RefMet.name":"","Database.ID":"248643","Source.database":"PubChem","Formula":"C11H10N2O3","InChIKey":"MIIFHRBUBUHJMC-UHFFFAOYSA-N","SMILES":"CCOC(=O)C1=NC2=CC=CC=C2NC1=O","Score":"601","MSMS.entropy.score":"0.684","Dot.product":"987","Reverse.dot.product":"999","MSMS.library.name":"NIST20 HighRes MSMS","CF.Kingdom":"Organic compounds","CF.Superclass":"Organoheterocyclic 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}

}