New Approaches to the Fragmentation Theory for Peptide Analyses Using Mass Spectrometry: Fragmentation of Metal-Polypeptide Complexes and Fungal Metabolites

2014 Fiscal Year Final Research Report

• Project/Area Number: 24619003
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: オミクス計測科学
• Research Institution: Nara Women's University
• Principal Investigator: TAKAE Takeuchi 奈良女子大学, 自然科学系, 准教授 (80201606)
• Co-Investigator(Kenkyū-buntansha): SUZUKI Takahito 奈良女子大学, 古代学学術研究センター, 特任教授 (60144135) ; AKASHI Tomohiro 名古屋大学, 大学院医学系研究科, 助教 (00222513)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: フラグメンテーション理論 / 質量分析 / カビ代謝物質 / 電子移動解離 / 金属ペプチド / イオンモビリティ― / 多変量解析 / セスキテルペン

Outline of Final Research Achievements

1. New approaches to the fragmentation theory for peptide analyses using Mass Spectrometry were performed. To address the general mechanism of ETD on peptide, the electron transfer dissociation process of the Zn2+-histidine oligomer complexes in the absence of remote protons was investigation with the ab initio DFT and the statistical RRKM theory.
2. Software, named MVOC Finder, for fungal species identification based on multivariate statistical analysis of IMS and GC-MS spectral data of MVOC was created. The function of this software is to detect and identify fungal species using atmospheric samples in order to quicken the detection process. In addition, the software can predict the ion mobility drift time of molecular ions from molecular geometries.
3. Microbial volatile organic compounds (MVOC) emitted from Aspergillus nidulans were investigated and the effects of modified expression of some sesquiterpene biosynthesis genes in the genome of A. nidulans were analyzed.

Free Research Field

化学質量分析学