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《Journal of Instrumental Analysis》 2015-02
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Analysis on ESI- ITMS Quasi-molecular Ion Configurations of Three Flavonol Compounds by Density Functional Theory

LI Xiang;SUN Chang-hai;JIANG Wen-ting;FANG Bi-han;WANG Hui-bing;FANG Hong-zhuang;Pharmaceutical College,Jiamusi University;  
Using density functional theory( DFT) B3 LYP method,the preferred molecular conformations and the optimal configurations of kaempferol,quercetin and myricetin quasi-molecular ions in electrospray ion trap mass spectrometry( ESI- ITMS) negative ion mode were studied by the full geometry optimization and the relaxed dihedral potential energy scan. The optimal configurations of three flavonol quasi-molecular ions were confirmed in the aspects of energy parameters,configuration parameters,and mass spectrometry experiments. The results indicated that the degrees of dihedral D( 1,2,1',6') for kaempferol,quercetin and myricetin were close to 0°,and the preferred conformations of three flavonol compounds were respectively coplanar including A,C and B ring. In the negative ion mode,the complexities of MS2 spectra which were determined by the automatic and manual methods for kaempferol,quercetin and myricetin were successively weakened. The optimal configurations of quasi-molecular ions were the structures lost the hydrogen of phenolic hydroxyl,with the conjugated chain increasing and the conjugated effect strengthening. Two quasi-molecular ion configurations for kaempferol existed,that were loss of 4'- OH hydrogen and 7- OH hydrogen,and the total energy of loss of 4'- OH hydrogen configurations for quercetin and myricetin were the lowest and the most stable. The stabilities of quasi-molecular ion configurations for kaempferol,quercetin and myricetin were increased successively. The analysis of the study can be used as a reference for further exploration of the fragmentation pathway and mechanism of flavonol compounds in ESI- ITMS negative ion mode.
【Fund】: 佳木斯大学研究生科技创新项目(LZR2014_032);; 黑龙江省自然科学基金资助项目(D201226)
【CateGory Index】: TQ460.72;O657.63
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