Interpretation of Mass Spectral Characteristic Fragmentation Mechanisms of Indole Alkaloids Through Determining the Initial Ionization Site

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (8): 1522.

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Interpretation of Mass Spectral Characteristic Fragmentation Mechanisms of Indole Alkaloids Through Determining the Initial Ionization Site

LUO Xiao, OUYANG Yong-Zhong, LIANG Yi-Zeng*, WANG Qin

Research Center of Modernization of Chinese Herbal Medicines, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China

Received:2009-12-02 Online:2010-08-10 Published:2010-08-10
Contact: LIANG Yi-Zeng. E-mail: yizeng_liang@263.net
Supported by:
国家自然科学基金(批准号: 20875104)和国家科技部国际合作项目基金(批准号: 2007DFA40680)资助.

Abstract

Abstract: Determination of initial ionization site is the most important step in the EI mass spectral interpretation. In this article, a new method for determining the initial ionization site by calculated spin density of molecular radical cation, the changes of charges and the variations of the molecular structures from neutral to ca-tionic form was presented. The characteristic fragmentation mechanisms for the derivatives of indole alkaloids were investigated through determining the initial ionization site. The results predicted by this method can be comparable, even superior to those based on ionization energy method. It will play an important role in predicting the main primary α-cleavage fragmentation not only for indole alkaloids and other compounds which containing N atom, but also for small molecules and gas-phase peptide radical cations.

Key words: Initial ionization site, Mass spectra, Indole alkaloids, Mass spectral characteristic fragmentation mechanism

TrendMD:

LUO Xiao, OUYANG Yong-Zhong, LIANG Yi-Zeng*, WANG Qin. Interpretation of Mass Spectral Characteristic Fragmentation Mechanisms of Indole Alkaloids Through Determining the Initial Ionization Site[J]. Chem. J. Chinese Universities, 2010, 31(8): 1522.

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Interpretation of Mass Spectral Characteristic Fragmentation Mechanisms of Indole Alkaloids Through Determining the Initial Ionization Site

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