フロッピーディスクを用いたパーソナル質量スペクトルデータベース : II. 炭化水素の不飽和度と質量スペクトルの相関

概要

論文の詳細を見る
Correlations between m/z values and chemical structures have been examined by using 10-13 peaks higher than 10% to the base peaks for 1813 hydrocarbons extracted from EPA/NIH Mass Spectral Data Base in 4 volumes (1982). It was found that a clear correlation does exist for the structures (m-values) and the base peak m/z values when the hydrocarbons are represented as CnH2n-m. Almost the same correlations were also found for total peaks including the base peak m/z values. By using the correlations obtained, m-value predictions can be made with a very high accuracy about 90 %. Correlations of molecular ion peaks and the structures were also examined, and interesting results were found. Percentages of compounds giving molecular ion peaks higher than 10% to the base peaks are always greater than 60 % to any CnH2n-m compounds with different m-values, except for the case m = -2.
日本質量分析学会の論文