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Chem. J. Chinese Universities ›› 2006, Vol. 27 ›› Issue (5): 905.doi:

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Stability Analysis of Berberine Fragment Ions by Mass Spectrometry and Quantum Chemistry Studies on Fragmentation Mechanism

CHEN Lan-Hui 1,2 , HU Dong-Hua 1,2 , WANG Dao-Wu2, YANG Shuang-Yang1, SU Zhong-Min 1* , Liu Shu-Ying 2*   

  1. 1.Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
  • Received:1900-01-01 Revised:1900-01-01 Online:2006-05-10 Published:2006-05-10

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Abstract:

Mass spectrometry and quantum chemistry DFT-B3LYP method were used to study the stabilities of berberine fragment ions. Binding energy was employed to study the activity of main radicals fragmented from the molecule. Theoretical methods including geometry parameter analysis as well as frontier molecular orbital analysis were combined to explore the possible CIDMS mechanism. It was shown that the methyl of C9 was more active than the methyl of C10, with a much smaller binding energy. Geometry parameter analysis confirmed that with the departure of hydrogen, it was easier for the carbonyl radical to leave from the molecule, which was in agreement with CID experiment.

Key words: Berberine; Mass spectrometry; Quantum chemistry; Stability of fragment

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