创新药物川阿格雷及其拼合分子阿魏酸和川芎嗪的质谱裂解规律

Chuan'agelei and its flatten structure ferulic acid and ligustrazine: mass fragmentation pathway

目的探讨创新药物川阿格雷及其拼合分子阿魏酸和川芎嗪的质谱裂解规律。方法在负离子检测模式下,分别对川阿格雷、阿魏酸和川芎嗪进行电喷雾质谱分析,并用Mass Frontier 6.0软件辅助解析了其中的主要特征碎片离子以及可能的裂解途径;比较了川阿格雷、阿魏酸和川芎嗪的电喷雾电离质谱裂解规律,并对其裂解规律进行系统研究。结果从川阿格雷获得m/z 312、283、268、193、178、149、134等特征质谱峰,从阿魏酸获得m/z 178、149、134等特征质谱峰,从川芎嗪获得准分子离子峰m/z 135。结论川阿格雷主要通过丢失-CH3、-COOH和四甲基吡嗪环而发生裂解;阿魏酸主要通过丢失-CH3和-COOH而发生裂解;川芎嗪不发生裂解。

Objective To investigate the fragmentation pathways of Chuan＇agelei （a new drug） and its flatten structure ferulic acid and ligustrazine. Methods Chuan＇agelei, ferulic acid and ligustrazine were subjected to analysis by ESI-MSn in negative mode. Their fragmentation pathways were explained using the Mass Frontier 6. 0 software. We also compared the fragmentation mechanisms of Chuan＇ agelei, ferulic acid and ligustrazine, and the fragmentation pathways were analyzed systematically. Results Ion peaks m/z 312 [M-H] , 283, 268, 193, 178, 149 and 134 were observed for Chuan＇agelei; m/z 178[M-H] , 149 and 134 for ferulic acid; and m/z 135 [M-H]- for ligustrazine. Conclusion Chuan＇agelei is cracked mainly by losing -CHa , COOH and tetramethyl pyrazine. Ferulic acid is cracked mainly by losing -CHa and --COOH, while ligustrazine can not be cracked.