MS/MS Libraries for QTRAP® instruments

General Information

This MS/MS library has been set up by injection of reference compounds over a Phenomenex Synergi Polar-RP column (50 × 2.00 mm, 4 µm) with looped MS/MS experiments using collision energies of 20, 35 and 50 eV respectively, as well as a collision energy spread of 35 ± 15 eV. Thus, four spectra of each compound’s quasimolecular ion were acquired.

In general, MS/MS spectra are very reproducible, if scan parameters are similar (step-size: 0.1 amu, resolution: unit). Acceptable search results can be achieved with the mass spec software Analyst 1.4 with LibrarySearchEnginePatch1.4 or higher versions of Analyst

The library contains the following information on the compounds:

Compound name
Synonyms (alternative name(s) of the compound)
Formula (sum formula of the compound)
Molecular Weight (monoisotopic mass rounded to four decimal places)
CAS Number (CAS registry number where available)
Compound Class
Compound ID (designation of the compound in the library “UV Spectra of Toxic Compounds” by F. Pragst et al.; not present in newer entries)
Comment 1 (contains the monoisotopic mass up to six decimal places)
Four MS/MS spectra with low, medium and high collision energy as well as collision energy spread (selectable via dropdown menu “current spec.”)

Example: 5-MeO-DALT