应用密度泛函理论研究舒坦电喷雾质谱行为

Study on ESI-MS behavior of sulbactam by density function theory

为准确认识质谱数据所反映的化合物质谱行为和结构特点,以电喷雾质谱检测结果为依据,应用密度泛函理论计算方法,研究舒巴坦的离子化方式、裂解方式和裂解机理。结果表明:舒巴坦与质子和钠离子结合离子化方式分别与其电子排布和分子结构特点有关;在负离子检测模式下,羧基与磺酰基间相互影响,对维持五元环的稳定起到了重要的作用;四元环和五元环在正电荷体系中比负电荷更稳定。该研究为质谱的理论研究和舒巴坦的分析检测提供了理论参考。

Aimed at an accurate understanding of compound mass behavior and the structural charac- teristics reflected by spectrum data, this paper describes an investigation into ionization patterns, frag- mentation patterns and fragmentation mechanism of sulbactam by density function theory. The results sug- gest the correlation between [ M ＋ H ] ~ and [ M ＋ Na ] ~ on the one hand and electron configuration and molecular structural characteristics on the other hand; the significance of carboxyl group and sulfonyl group to maintaining the stability of five-membered ring in negative ion mode; and the greater stability of four-membered ring and five-membered ring in positively ion mode than in negatively ion mode. The in- vestigation provides theoretical reference for theoretical study of mass spectra and experiment detection of sulbactam.