One of Mass Frontier´s most outstanding features is the automated generation of possible fragments at an expert level, including complete fragmentation and rearrangement mechanisms, starting from a user-supplied chemical structure. The Fragments & Mechanisms module provides information about basic fragmentation and rearrangement processes that may occur in a mass spectrometer.

Generated fragments and corresponding mechanisms can be particularly useful for:

• Checking consistency between a chemical structure and its mass spectrum.

• Confirming library search identifications.

• Recognizing the structural differences between spectra of closely related compounds.

• Interpretation the spectra of isotopically-labeled compounds.

• Illustrating the structure-spectra relationship for educational purposes.

Fragments & Mechanisms topics:

Fragments & Mechanisms Features

Unimolecular Reactions

Reaction Formalism

Starting Generation of Fragments & Mechanisms

Generation of Fragments & Mechanisms Window

Fragments & Mechanisms Window

Reaction Restrictions

Ionization & Cleavage

Hydrogen Rearrangements

Resonance Reactions

Reaction Settings

Bond Cleavage on Aromatic Systems

Generated Fragments Linked with Spectrum

Eliminating Generated Fragments Not Present in Spectrum

Simulation of MS/MS Experiments

Unexplained Peaks

Bar Code Spectra

Marking Fragments

See also:

Fragmentation Library

Fragments Comparator

Monoisotopic Mass Settings