Study on Mass Spectral Database Obtained by Liquid Chromatography/Mass Spectrometry for Retrieval System of Chemicals

UEBORI Michiko, ISHII Yoshiaki, HASEGAWA Atsuko, YOSHIDA Yasuko, SUZUKI Shigeru, IMAMURA Kiyoshi

doi:10.2116/bunsekikagaku.54.211

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化学物質検索のための液体クロマトグラフィー／質量分析法で得られたマススペクトルデータベースに関する研究
カガクブッシツケンサクノタメノエキタイクロマトグラフィーシツリョウブンセキホウデエラレタマススペクトルデータベースニカンスルケンキュウ

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Abstract

Information on the mass spectra obtained by liquid chromatography/mass spectrometry (LC/MS), the relative retention time (RRT), and the distribution coefficient (octanol/water) (log Pow) was considered in order to construct a mass spectral database of the LC/MS. One hundred and fifty three compounds selected among the specific compounds nominated in the law of Pollutant Release and Transfer Register (PRTR) System were measured by four different types of LC/MS equipment. Four kinds of mass spectra for each compound were obtained by two operation modes (positive and negative) and two ionization types {electro spray ionization (ESI) and atmospheric pressure chemical ionization (APCI)} and were recorded in a mass-spectral database. The mass spectra of the compounds were classified into two categories: positive and negative, because of their similarities in two ionization types. A standard operating condition of LC/MS was proposed to normalize the retention times of obtained compounds, which were normalized in the RRT as an indicator of o -chloroaniline. The RRT and the log Pow of the compounds were stored in the database as among the items for retrieval.<br>

Journal

BUNSEKI KAGAKU

BUNSEKI KAGAKU 54 (3), 211-219, 2005

The Japan Society for Analytical Chemistry

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