In UNIFI, unable to see any fragmentation data when adding to the scientific library - WKB220254

SYMPTOMS

• When adding an identified compound to a scientific library that includes both high- and low-energy spectra, there's no entry under Detection results for any fragments
  • See only the parent compound with Fragmentation Type labeled as none
• Identified compound has both high- and low-energy spectra with peaks
• High-energy spectra show ions smaller in m/z than parent mass, yet no peak is identified with the molecular icon, and no pop-up appears with a molecular mol file showing the fragment part
• There is a mol file included in the original library entry, and the mol picture appears on the identified mass in the low-energy spectra
• Adding the compound to a brand new library doesn't change the results
• Running a Fragment Match on the parent mass does not yield any results in the Elucidation tool kit

ENVIRONMENT

• UNIFI 1.9.4 workstation

CAUSE

High-energy spectra do not contain any ions that the computer predicts as plausible fragments.

FIX or WORKAROUND

The software is working as designed, but one suggestion would be to run this compound separately using MSMS and vary the collision energy to determine which specific ions the compound generates. If any are found, you can edit the library to contain these new "expected" fragments. 

ADDITIONAL INFORMATION