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Analysis of a Verapamil Microsomal Incubation using Metabolite ID and Mass FrontierTM

d a reference compound
Draw the structure of the reference compound using the Structure Editor module in Mass Frontier.
Associate the structure just drawn to the corresponding MS2 spectrum of the reference compound previously exported to the Spectra Manager module.
Use the Fragments & Mechanisms module to assign peaks in the experimental MS2 spectrum of the reference compound with specific portions of its structure.
Compare the peaks in the MS2 spectrum of the metabolite of interest with the assigned peaks in the MS2 spectrum of the reference compound to determine the sites of modification in the metabolite.

The assumption in this type of analysis is that the modification does not alter the MS2 fragmentation pathways of the metabolite. Comparison of the MS2 spectrum of the metabolite with the reference compound can indicate where the modification has occurred.

The approach just described will be applied to the demethylated metabolite (MH+: 441) at 18.80 minutes.

The MS2 spectrum of the demethylated metabolite eluting at 18.80 minutes and the unmodified verapamil are exported from Metabolite ID to the Spectra Manager module of Mass Frontier. The structure of verapamil is drawn using the Structure Editor module and is associated and stored with the experimental MS2 spectrum of verapamil. The Fragments & Mechanisms module then interprets the experimental MS2 spectrum of verapamil.

The fragmentation pathways and structures (Figure 7) can be subjected to further fragmentation simulations. This module of Mass Frontier makes its structural assignments using a known list of unimolecular rearrangement and fragmentation reactions. The user is able to control which of these reactions will actually b
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