Comprehensive Annotation for Unidentified Hydrophilic Metabolites Based on LC/HRMS/MS and <i>In Silico</i> Epimetabolite Database (IEMDB)

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  • Torigoe Taihei
    Graduate School of Systems Life Sciences, Kyushu University
  • Takahashi Masatomo
    Medical Institute of Bioregulation, Kyushu University
  • Nakao Motonao
    Medical Institute of Bioregulation, Kyushu University
  • Soma Yuki
    Graduate School of Systems Life Sciences, Kyushu University Medical Institute of Bioregulation, Kyushu University
  • Ikeda Kazuki
    Graduate School of Systems Life Sciences, Kyushu University
  • Nakatani Kohta
    Medical Institute of Bioregulation, Kyushu University
  • Bamba Takeshi
    Graduate School of Systems Life Sciences, Kyushu University Medical Institute of Bioregulation, Kyushu University
  • Izumi Yoshihiro
    Graduate School of Systems Life Sciences, Kyushu University Medical Institute of Bioregulation, Kyushu University

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Other Title
  • LC/HRMS/MSと<b><i>in silico</i></b>エピメタボライトデータベース（IEMDB）に基づく未知の親水性代謝物の包括的構造推定
  • 水性代謝物の包括的構造推定
  • スイセイ タイシャブツ ノ ホウカツテキ コウゾウ スイテイ

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<p>Epimetabolite is defined as analogues of known metabolites with different substructures. The rapid development of high-resolution mass spectrometry (HRMS) and some data mining tools has contributed to detecting and identifying a few epimetabolites that could play an important role as biological functions. However, almost all epimetabolites have not been identified because a generally applicable method for the comprehensive annotation of epimetabolites had not been developed. In the present study, we have proposed an advanced methodology for comprehensive structural elucidation of unidentified hydrophilic metabolites by a combination of stable isotope labeling, unified-HILIC/AEX/HRMS/MS analysis, data mining techniques, and metabolite annotation using in silico epimetabolite database (IEMDB). In fact, we successfully annotated 444 novel epimetabolite candidates in E. coli. Our method has several advantages over conventional techniques and represents a potentially useful tool for structural elucidation of comprehensive epimetabolites.</p>

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