CJCU

Chem. J. Chinese Universities ›› 2005, Vol. 26 ›› Issue (12): 2340.

• Articles • Previous Articles     Next Articles

ESI-MSn Behavior and Quantum Chemistry Calculation of Stability of Fragment Ions of Diester-diterpenoid Alkaloids(DDA)

CHEN Lan-Hui1, JIN Lian-Ji1, SU Zhong-Min1*, QIU Yong-Qing1, WANG Yong2, LIU Shu-Ying2*   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:2005-06-02 Online:1905-03-14 Published:1905-03-14
  • Contact: SU Zhong-Min;E-mail:zmsu@nenu.edu.cn；

Abstract:

Quantum chemistry calculations were carried out to theoretically analyze the stability of fragments and the rules of elimination of substituents in electrospray ionization tandem mass spectra(ESI-MSn) for DDA. Geometries of the six DDA were optimized at ab initio HF/6-31G* level. The calculations provided the binding energies of the corresponding active bonds and the comparison of the data gave the criterion about the stability of chemical bonds. The order of eliminations of carboxyl, benzyl, ethyl or methyl as well as the influence on eliminations of ·OH at C3 on the atoms around also studied. The process of elimination of CO and the rules of elimination of four methoxy groups on different carbon atoms were predicted theoretically. The results of Quantum chemistry calculation were in pretty agreement with the experimental data of ESI-MSn.

Key words: Diester-diterpenoid alkaloids(DDA); Electrospray ionization mass spectrometry(ESI-MS); Tandem-mass spectrometry(MSn); Ab initio; Binding energy, Diester-diterpenoid alkaloids(DDA), Electrospray ionization mass spectrometry(ESI-MS), Tandem-mass spectrometry(MS~(n)), (Ab initio, ) Binding energy

CLC Number: 

TrendMD: