ACD/MS Fragmenter helps users predict mass spectral fragmentation in seconds, increasing confidence in compound IDs, providing insights into fragmentation mechanisms, and facilitating publication of results. The software allows users to draw a compound, select the ionization polarity and fragmentation options, and view its fragmentation tree. It assists mass spectrometrists, organic chemists, and anyone using mass spectrometry to understand fragmentation pathways and confirm compound identity. By comparing predicted fragments with spectral peaks, users can confirm that their spectrum matches the expected compound. The software also simplifies the compilation of mass spectral fragmentation pathways for reports or publications.

Features & Benefits

• Predict MS Fragmentation Patterns
  • Draw a structure and see its complete fragmentation tree. Select ionization and reaction type.
• Confirm Compound IDs
  • Have confidence that your spectrum shows the compound you’re expecting. Select an experimental spectrum, and the software will compare the predicted fragments with the spectral peaks.
• Quickly Compile Fragmentation Pathways for Publication
  • Compile mass spectral fragmentation pathways for reports or publications with a few clicks. Edit the results template to suit your needs.
• Predict Based on Literature Rules
  • Predict MS fragmentation pathways based on established literature rules.
• Extensive Filtering Options
  • Get results tailored to your experiment with extensive filtering options.
  • Positive or negative ionization
  • Common reactions (resonance reactions, ring formation, and hydride shift)
  • Distonic-ion formation (hydrogen shift, double-bond cleavage, triple-bond cleavage, saturated-ring cleavage)
  • Type of bond cleaved (acrylic, non-aromatic, C-het aromatic, C-het cyclic)
  • Hydrogen rearrangements, skeletal rearrangements, oxygen loss, and neutral losses