Analysis of sodium adduct paeoniflorin, albiflorin and their derivatives by (+)ESI-MSn, DFT calculations and computer-aided mass spectrometry analysis program.
Analysis of sodium adduct paeoniflorin, albiflorin and their derivatives by (+)ESI-MSn, DFT calculations and computer-aided mass spectrometry analysis program.
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DOI：
10.1002/jms.1164
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发表时间：
2007-03
期刊：
影响因子：
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通讯作者：
Rui-Qing Li;Xiaoling Wang;Yan Zhou;Min Cai;L. Ding
中科院分区：
文献类型：
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作者：
Rui-Qing Li;Xiaoling Wang;Yan Zhou;Min Cai;L. Ding
为了快速有效地分析芍药苷、芍药苷及其衍生物（PADs），进行了（+）ESI-MS(n)实验，获得了两种诊断片段模式。同时，利用密度泛函理论计算pad苷元的活化能，得到其脱水能力，从而解释了苯甲酰芍药苷相对于苯甲酰芍药苷的独特脱水现象。此外，开发了计算机辅助质谱分析程序，通过提示分析物的可能结构来促进未知化合物的分析。
In order to analyze paeoniflorin, albiflorin and their derivatives (PADs) in Paeonia Lactiflora rapidly and effectively, (+)ESI-MS(n) experiments were conducted, from which two diagnostic fragment patterns were acquired. Meanwhile, the dehydration ability of aglycones of PADs was obtained by calculating their activation energy using density functional theory, through which the unique dehydration phenomenon of benzoylalbiflorin, compared with benzoylpaeoniflorin, was interpreted. In addition, a computer-aided mass spectrometry analysis program was developed to facilitate the analysis of the unknown compound by suggesting the possible structure of the analyte.