An Ab initio MO Study of the Fragmentation Mechanism of the Cycloglycylglycine Ion in Mass Spectrometry

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概要

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• The unimolecular dissociation of the cycloglycylglycine ion has been investigated using the ab initio MO method. The optimized geometries of possible molecular ion conformers, reaction intermediates and fragments have been calculated at the HF/6-31G//3-21G and HF/3-21G//3-21G levels. The potential energy curves for CO and NHCO eliminations from cycloglycylglycine ions have been calculated at low energy. The present study indicates that [M-CO]+· and [M-NHCO]+· are produced via proton transfers, which result in stable intermediates with a three-membered ring and a five-membered ring, respectively.

• 日本質量分析学会の論文

著者

• YAMAMOTO Masao

  Department of Pediatrics, Nippon Medical School

• TAKEUCHI Takae

  Department of Chemistry, Faculty of Science, Nara Women's University

• MATSUSHITA Toshio

  Department of Chemistry, Graduate School of Science, Osaka City University

• Iida Keiko

  Department Of Experimental Radiology Shiga University Of Medical Science

• Matsushita Toshio

  Department Of Chemistry Graduate School Of Science Osaka City University

• Takeuchi Takae

  Department Of Chemistry Faculty Of Science Nara Women's University

• Higuchi Noriko

  Department of Synthetic Chemistry, Faculty of Engineering, Kyoto University

• Higuchi Noriko

  Department Of Synthetic Chemistry Faculty Of Engineering Kyoto University

• NISHIMOTO Kichisuke

  Department of Chemistry, Faculty of Science, Osaka City University

• Yamamoto Masao

  Department Of Anatomy Hiroshima University School Of Medicine

• Nishimoto Kichisuke

  Department of Chemistry Faculty of Science Osaka City University

• IIDA Keiko

  Department of Chemistry, Faculty of Science, Nara Women's University

• MATSUSHITA Toshio

  Department of Chemistry, Faculty of Science, Osaka City University

• HIGUCHI Noriko

  Department of Chemistry, Faculty of Science, Nara Women's University

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