Energy-resolved tandem mass spectrometry for in-situ differentiation and identification of isomers

2020 Fiscal Year Final Research Report

• Project/Area Number: 17K08262
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical pharmacy
• Research Institution: Institute of Physical and Chemical Research
• Principal Investigator: Nakamura Takemichi 国立研究開発法人理化学研究所, 環境資源科学研究センター, 特別嘱託研究員 (10360611)
• Project Period (FY): 2017-04-01 – 2021-03-31
• Keywords: Energy-resolved MS/MS / Isomer Differentiation / Breakdown Diagram / CID / Computational Chemistry / Fragmentation Mechanism / Ion Mobility / Collision Cross Section

Outline of Final Research Achievements

A proof of principle study of energy-resolved tandem mass spectrometry (ER-MS/MS) for differentiation and identification of isomeric small organic molecules has been carried out. The potential utility of breakdown diagrams for fingerprinting of organic molecules was shown. In the meantime, we've developed a new method for acquiring ER-MS/MS data more efficiently with a Q-TOF instrument to accelerate data accumulation.
On the other hand, we had only limited successes in our attempts to establish a method for scaling collision energy axis of breakdown diagrams and to quantitatively model fragmentation pathways and energetics based on computational chemistry. It turned out our current model on CID and fragmentation process is not good enough for quantitative evaluation. We need to refine our models and further accumulation of the experimental data will be required for future, as well.

Free Research Field

質量分析学

Academic Significance and Societal Importance of the Research Achievements

化学分析法として迅速かつ極めて高感度であるという特性を持つ質量分析は，有機化合物の定性，定量に広く用いられ，近年，医学や薬学等への応用との関連でも注目を集めているメタボローム解析等の新しい応用分野においても必須の分析法となっている．しかし，質量分析のみでは化合物の定性，特に異性体の識別・同定が困難であるという点が現実世界への応用展開を阻害するボトルネックの一つなっている．本研究により，クロマトグラフィーを用いることのできない局所分析等において深刻な異性体識別・同定を実現する新しい方法論の基盤を確立できたので，これを更に発展させることで，応用展開の加速が期待される．