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Poster Presentations
Day 2, June 23（Mon.）
Room P (Maesato East, Foyer, Ocean Wing)
- 2P-AM-11
Comprehensive structural annotation of unidentified hydrophilic metabolites based on LC/HRMS/MS and in silico epimetabolite database (IEMDB)
(1MIB, Kyushu Uni., 2SLS, Kyushu Uni., 3AIST)
oTaihei Torigoe1, Masatomo Takahashi1,2, Omidreza Heravizadeh2, Kazuki Ikeda1, Kohta Nakatani1,2, Yuki Soma3, Takeshi Bamba1,2, Yoshihiro Izumi1,2
Epimetabolites are defined as analogs of known metabolites with different substructures1. The rapid development of high-resolution mass spectrometry (HRMS) and some data mining tools has contributed to the detection and identification of a few epimetabolites that may play important roles in biological functions. However, most epimetabolites have not been identified because a generally applicable method for the comprehensive annotation of epimetabolites has not yet been developed. Here, 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). Notably, we successfully annotated 44 novel epimetabolite candidates in E. coli. Our method offers several advantages over conventional techniques and represents a potentially useful tool for the structural elucidation of comprehensive epimetabolites.