同位素在苯并噁唑啉酮衍生物质谱解析中的应用

Application of Mass Spectra Isotope to Interpret the Derivatives of the Benzoxazolone

摘要: 本文探讨了五种衍生物的质谱裂解机理。其中四种化合物(Ⅰ:2(3H)-benzoxazolone,R_1=R_2=H;Ⅱ:6-chlorobenzoxazolone,B_1=H,R_2=Cl;Ⅲ:6-chloro-3-hydroxymethyl-benzoxazolone,R_l=Cl,R_2=CH_2OH;Ⅳ:phosalone,R_1=Cl,R_2=CH_2P(OC_2H_5)_2)具有苯并噁唑啉酮骨架。同位素丰度显示(Ⅰ)、(Ⅱ)均有M?→M-CO_2?裂解机理发生;同位素峰、精确质量和亚稳测定(B/E联动亚稳扫描)均证明(Ⅲ)有以下裂解机理: M?,m/z199(10.5％) -CH_2O → * m/z 169(100％) -CO_2 → m/z125(23.9％) 201(2.5％) 171(33.1％) 127(7.8％)本文对稳定M?和基峰的结构因素作了探讨。

Abstract: The fragmentation mechanism of five derivatives is discussed in this arti-cle. Four of them(Ⅰ): R_1=R_2=H; (Ⅱ) R_1=Cl, R_2=H; (Ⅲ):R_1=Cl, R_2=CH_2OH; (Ⅳ): R_1=Cl, R_2=CH_2S? (OC_2H_5)_ contain the benzoxazolone skele- ton (R_1R_2C_7H_3NO_2). The isotopic peaks show that the fragmentation mechanism M~+→M-CO_2 of (Ⅰ) and (Ⅱ) occurs. The isotopic peaks, the accurate mass and the metastable scau (B/E link-ed scan) demonstrated the following fragmentation mechanism: M~+, m/z_(201(2.5%))~(199(10.5%)) (-CH_2O/*)m/z_(171(33.1%)~(169(100%)-CO_2/m/z_(127(7.8%))~(125(23.9%)) (Ⅲ)The structural factors of stabilizing M~+and base peak are discussed.