The Mass Spectrometry society of Japan - The 68th Annual Conference on Mass Spectrometry, Japan
Japanese

Abstract

Table of contents

Timetable

Plenary Lectures

Award Lecture

Oral Sessions (Day1, Day2, Day3)

Poster Presentations (Day1, Day2, Day3)

Panel Discussion

Luncheon Seminars (Day1, Day2, Day3)

Corporate Program

Oral Sessions

Day 3, June 24（Fri.）　10:00-10:20　Room C (411 and 412)

3C-O1-1000（3P-37）　　PDF

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

(1Kyushu Univ., 2Kyushu Univ.)
oTaihei Torigoe1, Masatomo Takahashi2, Motonao Nakao2, Yuki Soma2, Kazuki Ikeda1, Kohta Nakatani2, Takeshi Bamba2, Yoshihiro Izumi2

Epimetabolites are 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.