ELUCIDATION OF REACTIONS IN THE MASS-SPECTROMETER

被引：9

作者：

BAUERSCHMIDT, S ^{[1
]}

HANEBECK, W ^{[1
]}

SCHULZ, KP ^{[1
]}

GASTEIGER, J ^{[1
]}

机构：

[1] TECH UNIV MUNICH,INST ORGAN CHEM,W-8046 GARCHING,GERMANY

来源：

ANALYTICA CHIMICA ACTA | 1992年 / 265卷 / 02期

关键词：

MASS SPECTROMETRY; BUTYLAMINES; COMPUTER MODELING; REACTION ELUCIDATION;

D O I：

10.1016/0003-2670(92)85023-Y

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

A system has been developed that can derive from the structure and the mass spectrum of an organic compound the fragmentation and rearrangement reactions occurring in the mass spectrometer. Peak intensities are used to calculate conversion probabilities for the individual reaction steps of the fragmentations scheme. These analyses can be performed for all classes of organic compounds except saturated hydrocarbons and explain between 70 and 100% of the intensity of quality mass spectra. A study on a series of C4-amines illustrates the approach and its results.

引用

页码：169 / 182

页数：14