利用代谢物鉴定和Mass Frontier软件进行维拉帕米微粒体孵育分析

前言：

Metabolite ID and Mass Frontier have been designed to work in conjunction with each other to efficiently extract information from LC/MS data files obtained from in vivo and in vitro metabolism samples. In order to fully utilize the capabilities of these software packages, MS2 as well as MS data should be acquired. Following a typical workflow, Metabolite ID is used to identify both expected and unexpected metabolites. Once the modifications in the sample have been determined, MS2 spectra can then be exported from the Metabolite ID software package to the Mass Frontier software package for more in-depth characterization. For example, Metabolite ID might determine that a drug molecule has three distinct sites of hydroxylation. Mass Frontier would then be used to locate the specific sites in the molecule where the hydroxylation occurs.

In this application note, Metabolite ID and Mass Frontier are utilized for the analysis of microsomal incubations of Verapamil, a calcium channel blocker used to treat various cardiovascular conditions. The goal of this publication is to describe how Metabolite ID and Mass Frontier can be used to extract the maximum amount of information from the data.

仪器：

LCQ Advantage ion trap mass spectrometer

结论：

The utility of the Metabolite ID and Mass Frontier software packages for identifying metabolites and elucidating their structures was demonstrated using a microsomal incubation of the drug, verapamil. Specifically, Metabolite ID quickly identified 17 different distinct types of modifications. It was shown that with Metabolite ID, a variety of different search tools can be employed to more completely characterize the metabolites in a sample. Mass Frontier was shown to be capable of assigning the specific sites of modification of metabolites using their MS2 spectra.