MS Fragmenter

MS Fragmenter is a software designed to predict mass spectral fragmentation of compounds quickly and accurately. It enhances confidence in compound identification by allowing users to draw their compound, select ionization polarity and fragmentation options, and view the resulting fragmentation tree.

The software operates on rules-based predictions, providing insights into fragmentation mechanisms and facilitating the publication of results. Users can confirm compound identities by comparing predicted fragments with experimental spectral peaks.

Key Benefits

• Confirm compound IDs with confidence by matching predicted fragments to spectral peaks.
• Quickly compile fragmentation pathways for reports or publications with customizable templates.

MS Fragmenter supports the prediction of fragmentation pathways based on established literature rules and accommodates linear and cyclic peptide fragmentation. It can estimate fragments for molecules up to 255 atoms, excluding hydrogen, and offers extensive filtering options to tailor results to specific experimental conditions.

Features

• Predicts MS fragmentation pathways using literature-based rules.
• Supports linear and cyclic peptide fragmentation.
• Offers filtering by ionization type, common reactions, and bond types.
• Displays results as a fragmentation tree with options to expand or simplify views.
• Allows for the creation of detailed reports on specific fragments or entire pathways.
• Integrates with data from various analytical techniques, including MS, chromatography, NMR, and optical methods.

MS Fragmenter is particularly useful for mass spectrometrists and organic chemists, providing a computational approach to understanding complex fragmentation patterns that would be challenging to determine manually.