中华医学超声杂志

应用化学 ›› 2009, Vol. 26 ›› Issue (10): 1250-1252.

• 研究简报 • 上一篇    

山奈酚的电喷雾质谱裂解途径

梁艳1,于世锋2,陈卫军1,曹炜1   

  1. (1.西北大学化工学院 西安 710069；2.西安市农产品质量监督检验中心 西安)
  • 收稿日期:2008-09-10 修回日期:2009-03-28 出版日期:2009-10-10 发布日期:2009-10-10
  • 通讯作者: 曹炜，男，副教授; E-mail:caowei@nwu.edu.cn; 研究方向：蜂产品与功能食品，应用化学
  • 基金资助:
    西北大学研究生自主创新项目（07YZZ24）

Fragmentation Pathway of Kaempferol in Electrospray

LIANG Yan1, XU Shi-Feng2, CHEN Wei-Jun1, CAO Wei1   

  1. (1.College of Chemical Engineering,Northwest University,Xi′an 710069;
    2.Xi′an Analytical and Monitoring Centre for Agri-Food Quality Safety,Xi′an)
  • Received:2008-09-10 Revised:2009-03-28 Published:2009-10-10 Online:2009-10-10

PDF

3455

被引次数

34 | 8

摘要：

采用电喷雾质谱技术对山奈酚的质谱过程进行了表征，并用量子化学方法对山奈酚的质谱裂解途径进行了理论研究。 依据密度泛函理论，在B3LYP/6-31G(d)水平，对山奈酚的各质谱碎片离子进行了几何结构优化，确定了各碎片的稳定结构；然后，在ROB3LYP/ 6-311++G(2d,2p)水平计算了形成各碎片离子所需的键断裂能，进而推导出了山奈酚的质谱碎裂途径。 计算结果显示,山奈酚主要通过C环碎裂而发生裂解，出现碎片m/z 284.7、256.7、228.7、210.7、184.8、168.7和150.7，其中m/z 210.7的碎片离子键断裂能最小，m/z 150.7的碎片离子键断裂能最大，说明前者很容易由母离子碎片形成，后者较难由母离子碎片形成。

关键词: 山奈酚，电喷雾质谱，裂解途径，键断裂能，量子化学

Abstract:

The electrospray ionization(ESI) mass spectrometry was used to study the fragmentation pathway of kaempferol. The fragmentation pathway of kaempferol was also theoretically studied by means of Density Functional Theory(DFT). The structures of all the fragment ions and the corresponding bond dissociation energies(BDEs) were analyzed by virtue of DFT at ROB3LYP/6-311++G(2d,2p)/B3LYP/6-31G(d) levels. Based on the comparison with the calculated BDEs, the structure and the origin of each fragment ion were determined, and then the whole fragmentation pathway was deduced. The calculated results show that the fragment ions at m/z 284.7, 256.7, 228.7, 210.7, 184.8, 168.7 and 150.7 of kaempferol mainly formed by the cleavage of the C ring. And the BDE of fragment ion at m/z 210.7 is the lowest, while the BDE of fragment ion at m/z 150.7 is the highest, suggesting that the former is evidently easier to form from the parent ion, and the latter is comparatively more difficult to form.

Key words: kaempferol,ESIMS,fragmentation pathway,BDE,quantum chemistry

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