ACD/MS Fragmenter

What's New

Version 10.0 to 11.0

• Negative ion fragments now predicted for three types of ionization
  • Electron capture
  • Deprotonation
  • Hydride attachment
• New fragmentation rule for H^· loss (radical cation formation) for positive ions
• Default fragmentation settings changed

Download a PDF copy of the expanded details on What's New with ACD/MS Fragmenter, or contact your Account Manager or Distributor.

Version 9.0 to 10.0

• Neutral loss fragmentation reactions may be applied before or after ionization
• Additional fragmentation reactions were added to the fragmentation rule set

Version 8.0 to 9.0

Prediction Accuracy

• Improved fragment prediction for N-oxide structures.

Version 7.0 to 8.0

Data display

• Use a "Compact View" for SmartGraph fragmentation scheme display, where compounds with the same formula are only represented once

Data report

• Create reports for a single fragment, fragmentation branch, or fragmentation pathway
  • Includes structure, exact Monoisotopic and nominal masses (m/z), formula, and fragment annotation
  • Formula losses are reported for fragmentation reactions

Fragmentation Branch Report

Data storage

• Save fragmentation scheme for future review

Data export

• Export bar code mass spectrum (spectrum where all the peaks are assigned the same intensity) to an ASCII (*.txt) file
• A selected fragment may be copied to the Clipboard and pasted to another application