Predict MS fragmentation from chemical structure.
Generate fragmentation trees for compounds of interest.
MS Fragmenter Overview
Rules-Based Fragment Prediction for Mass Spectrometry
ACD/MS Fragmenter helps you predict mass spectral fragmentation in seconds. Have more confidence in your compound IDs, learn about fragmentation mechanisms, and publish your results easily.
It’s as simple as this:
- Draw your compound
- Select the ionization polarity and fragmentation options
- View its fragmentation tree
Benefits
Use MS Fragmenter To…
Predict MS fragmentation patterns
- Draw a structure and see its complete fragmentation tree
- Select ionization and reaction type
Confirm your 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
- 1 Enter your compound. (Use the drawing tools, select it from the Dictionary, or copy/paste.)
- 2 Select fragmentation and ionization options
- 3 Press “Generate Fragments.”
- 4 Report your findings.
Product Features
Features of MS Fragmenter
- Predict MS fragmentation pathways based on established literature rules
- Estimate fragments for molecules up to 255-atoms large (excluding hydrogen atoms)
- Get results tailored to your experiment with extensive filtering options. Filter by:
- 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
- Review the prediction rules to learn about the mechanics behind fragmentation
- Compare predicted fragments to peaks in an experimental spectrum
- Assign predicted fragments to peaks in the processing interface
- View the results as a fragmentation tree
- Expand and collapse branches to see all pathways or simplify your view
- Choose between viewing all isomers and rearrangements separately, or condensing radical and ionization isomers into one representative compound
- See all fragment structures and their nominal, monoisotopic, and average masses
- Create reports showing a specific fragment, fragmentation branch, or the entire fragmentation pathway
- Customize the report template to suit your needs
- Use the processing interface to process data from many analytical techniques
- Import data from MS, chromatography, NMR, optical techniques, and more.
Review the list of supported formats
- Import data from MS, chromatography, NMR, optical techniques, and more.
- Analyze data:
- MS: Interpret spectra, confirm molecular formulas, and screen spectral libraries for unknowns
- Chromatography: Smooth, correct baseline, peak pick, integrate
- NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
- Optical techniques: Correct baselines, pick peaks, and smooth
- Automate routine processing workflows