用于通过大气压电离串联质谱分析来分析与化学武器公约相关化学品的离子阱质谱仪中碎片化能量通用化的碎片化能量指数。

Fragmentation energy index for universalization of fragmentation energy in ion trap mass spectrometers for the analysis of chemical weapon convention related chemicals by atmospheric pressure ionization-tandem mass spectrometry analysis.

作者信息

Palit Meehir, Mallard Gary

机构信息

Organization for the Prohibition of Chemical Weapons Laboratory, Heulweg 28-30, 2288GN, Rijiswijk, The Netherlands.

出版信息

Anal Chem. 2009 Apr 1;81(7):2477-85. doi: 10.1021/ac802079w.

DOI:10.1021/ac802079w

PMID:19331429

Abstract

The use of mass spectra generated at 70 eV in electron ionization (EI) as a universal standard for EI has helped in the generation of searchable library databases and had a profound influence on the analytical applications of gas chromatography/mass spectrometry (GC/MS), similarly for liquid chromatography tandem mass spectrometry (LC-MS/MS), suggesting a novel method to normalize the collisional energy for the universalization of fragmentation energy for the analysis of Chemical Weapon Convention (CWC)-related chemicals by atmospheric pressure ionization-tandem mass spectrometry (API-MS(n)) using three-dimensional (3D) ion trap instruments. For normalizing fragmentation energy a "fragmentation energy index" (FEI) is proposed which is an arbitrary scale based on the fact of specific MS/MS fragmentation obtained at different collisional energies for the reference chemicals which are not CWC scheduled compounds. FEI 6 for the generation of an MS(n) library-searchable mass spectral database is recommended.

摘要

在电子电离（EI）中使用70 eV下产生的质谱作为EI的通用标准，有助于生成可搜索的库数据库，并对气相色谱/质谱（GC/MS）的分析应用产生了深远影响，同样地，对液相色谱串联质谱（LC-MS/MS）也是如此，这表明了一种新方法，即使用三维（3D）离子阱仪器通过大气压电离串联质谱（API-MS(n)）对与《化学武器公约》（CWC）相关化学品分析的碎裂能量进行通用化时，对碰撞能量进行归一化。为了归一化碎裂能量，提出了一个“碎裂能量指数”（FEI），它是基于在不同碰撞能量下针对非CWC管制化合物的参考化学品获得的特定MS/MS碎裂这一事实的任意尺度。建议使用FEI 6来生成MS(n)库可搜索的质谱数据库。