谱图准确度在高分辨飞行时间质谱分析有机炸药中的应用

Application of Spectra Accuracy to Analysis of Organic Explosives by Time-of-Flight Mass Spectrometry

应用实时直接分析-高分辨飞行时间质谱(DART-TOF MS)对2,4,6-三硝基甲苯(TNT)、环三亚甲基三硝铵(RDX)、环四亚甲基四硝铵(HMX)、季戊四醇四硝酸酯(PETN)四种常见的有机炸药进行精确质量质谱解析,结果表明,即使在高质量精度的质谱上也不能获得化合物唯一的分子式。借助MassWorks软件对飞行时间质谱数据进行噪音过滤及峰形校正处理,可大大改善高分辨飞行时间质谱对目标化合物分子式识别的准确度,提高定性的准确性,为高分辨质谱解析未知化合物提供参考。

The accurate mass analysis for common organic explosives of TNT,RDX,HMX,PETN were obtained by direct analysis in real-time ion source coupled with a time-of-flight mass spectrometry （DART-TOF MS）.The result indicates that there is no guarantee to obtain the unique molecular formula of a compound even on a high resolution mass spectrometer with accurate mass measurement capabilities.By virtue of the specta accuracy in math with MassWorks isotope peak type,the identification accuracy of high-resolution flying-time mass for formula of target compound has been significantly improved.Thus according with more accurate determination of the chemical composition,the method can provide reference for high-resolution mass analysis of unknown compounds.