Accurately Predict Mass Spec Fragmentation | ACD/MS Fragmenter
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Mass Spectrometry Software for Accurate Prediction of Molecular Fragmentation

The Best LC/MS & GC/MS Software Tool for Estimating Mass Spectral Fragmentation

Predict mass fragmentation in seconds with ACD/MS Fragmenter:

  • Simply draw a structure, select an ionization technique and polarity, and get instant MS fragmentation predictions.
  • Predict fragment ions based on established literature rules, which can be readily reviewed to gain mechanistic insight into a target molecule's fragmentation.
  • Accelerate structure elucidation and confirmation by automatically assigning predicted mass fragments to experimental spectra processed in ACD/Spectrus Processor or ACD/MS Workbook Suite.
The Best LC/MS & GC/MS Software Tool for Estimating Mass Spectral Fragmentation

Key MS Fragmentation Features

Generate complete fragmentation trees for target compounds
Generate complete fragmentation trees for target compounds
  • Estimate fragmentation for small molecules of up to 255 atoms (excluding hydrogens)
  • Predict fragments for both positive and negative ionization
  • Review key fragmentation pathways and ion structures in a convenient fragmentation tree
  • Visualize fragmentation according to several different frameworks: Branch, Scheme, Compact, and Detailed

Valuable Benefits of MS Fragmenter

  • Gain a greater understanding of target molecule fragmentation
  • Review numerous possible fragment ion structures, without bias
  • Easily compile fragmentation pathways for use in reports or publications
View detailed information on any predicted fragments in the scheme
View detailed information on any predicted fragments in the scheme

Upgrade MS Fragmenter with Advanced Mass Spectrometry Software Packages

Use MS Workbook Suite to extract and process chromatograms, and readily identify known and 'known unknown' components
Use MS Workbook Suite to extract and process chromatograms, and readily identify known and "known unknown" components

ACD/MS Workbook Suite

Process spectra, extract components, identify unknown peaks, and store live GC/MS & LC/UV/MS data with ACD/MS Workbook Suite, all in an integrated, vendor-neutral software environment.

Use MS Structure ID Suite to assemble database screening results for a given component, further trimming this catalog via structure include/exclude lists
Use MS Structure ID Suite to assemble database screening results for a given component, further trimming this catalog via structure include/exclude lists

ACD/MS Structure ID Suite

Perform comprehensive structure characterization with ACD/MS Structure ID Suite. Identify unknown components by screening their accurate mass and/or predicted molecular formula against local ChemSpider & PubChem databases.

Resources for MS Fragmenter

Movie
MS Fragmenter Overview

MS Fragmenter Overview

This video demonstrates how to use ACD/MS Fragmenter. 2.0min
Play

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Deployment of ACD/Spectrus software provides an efficient, common software environment for data processing and analysis, helping scientists leverage analytical knowledge.
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Building a multi-technique polymer database at the University of Lille Nord de France
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