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: III　CnHlO1化合物の不飽和度と質量スペクトルとの相関

概要

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A personal mass spectral data base has been constructed for 2281 CnHlO1 compounds through the extraction from EPA/NIH MSDB.Base peak distributions were examined for the data base and found almost the same as that of the hydrocarbon compounds, except for the several base peak values such as m/z 31, 45, 59, 73, 87 and others, which are all characteristic base peaks for alcohols and ethers.It was also found that a clear correlation does exist between the structures (m-value) and the m/z values having their intensities higher than 10% of that of the base peaks when the CnHlO1 compounds were represented as CnH2n-mO1.Each base peak has usually the largest population at a specific m-value and then the base peak can be classified to several groups according to the same specific m-values. Furthermore, chemical formula for the base peak ions in this grouping were inferred to be CnHl+, but not CnHlO1+, when m* in CnH2n-m*O1 is equated to m-4 in case of m≧2.
日本質量分析学会の論文