MS Fragmenter™: Predict MS Fragments For Your Compound
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
How it Works
Simple Prediction with MS Fragmenter
- Enter your compound. (Use the drawing tools, select it from the Dictionary, or copy/paste.)
- Select fragmentation and ionization options
- Press “Generate Fragments.”
- Report your findings.
Product Features
Features of MS Fragmenter
- Predict Based on Literature Rules
- Compare to Experimental Spectra
- View Fragmentation Tree
- Report
- Multi-Technique Processing
More Reasons to Use MS Fragmenter
Why Choose Software to Predict MS Fragmentation?
Compounds ionized by mass spectrometry fragment according to specific patterns, which have been documented in the literature (e.g., McLafferty rearrangement, double-bond cleavage). The situation is complicated by nuances for ionization polarity and for collision-induced dissociation (CID/CAD). An understanding of these rules can take the scientist from compound structure to predicted fragments.
It’s theoretically possible to do by hand—but who would want to? Gathering all the experimental evidence and systematically applying the rules is a job better suited for a computer algorithm. MS Fragmenter assists mass spectrometrists, organic chemists, and anybody else who uses mass spectrometry to understand fragmentation pathways and confirm compound identity.