气相色谱QSRR研究在质谱谱库检索定性中的应用

对质谱谱图相似的多取代烷基苯各位置异构体，根据一种从苯、单取代烷基苯及双取代烷基苯保留指数预测相关多取代烷基苯保留指数的方法，测定了基础化合物在OV－1毛细管柱上的保留指数，预测了相关多取代烷基苯在OV－1上的保留指数。利用该保留数据，结合质谱，给予了正确定性，从而解决了质谱谱库检索定性时对于各位置异构体难于定性的困难。

The Application Quantitative Structure-Retention Relationship of GC to Aid MS Qualitative Analysis

In this paper, a method, based on the prediction of the Kovats retention indices of related polysubstituted alkylbenzenes from the indices of benzene, monsubstituted alkylbenzenes and disubstituted alkylbenzenes, was used to aid qualitative analysis with mass spectrometry alone. A disproportinated aromatic product and the basic compounds of alkylbenzene were analyzed with gas chromatography isothermally at 100 degrees C separately. In order to cut down the analysis time and increase the resolution, the disproportionated aromatic product was analyzed using temperature programming with gas chromatographymass spectrometry (GC-MS). The Kovats retention indices of the basic compounds were determined and those of the polysubstituted alkylbenzenes were predicted with the method which was proposed by us previously. The isomers of polysubstituted alkylbenzenes have similar mass spectra, so they can not be identified unambiguously by MS alone. For the differences of the Kovats retention index between isomers of polysubstituted alkylbenzenes are larger, it can be identified by matching the experimental retention indices with the predicted ones. The positional isomers of polysubstituted alkylbenzenes which are very difficult to be interpreted by MS alone have been identified explicitly.