W. Weinmann: MS/MS-Library of Drugs and Pharmaceuticals

 

 

This unique MS/MS-library has been set up by injection of reference compound by FIA, with looped MS2-experiments using 20, 35 or 50 eV collision energy (product ion scan mode) using an API 365. Thus three product ion spectra are obtained of each compound, of the quasi molecular ion – if present. For controlling the behaviour of a compound during electrospray ionization, an additional Q3-scan is performed (without CE) at low defragmentation potential, to check for the degree of in-source CID or adduct formation, etc.

 

In general, MS/MS spectra are very reproducible, if scan parameters are similar (step-size: 0.1 amu, resolution: 0.5-0.6 amu PWHH). Our tests have shown, that MS2-spectra are very similar when comparing API 365, 2000 and 3000 triple-quadrupole mass spectrometers. Acceptable search results can be achieved with the mass spec software Analyst 1.4 (which is recommended for this purpose) with LibrarySearchEnginePatch1.4.  

 

The library contains the following information on the compounds:

Compound name

Three MSMS-spectra (with low, medium and high) collision energy (only one shown in fig. 1)

Compound ID (a number, which was obtained from the UV-spectra library (2882 compounds) obtained from Prof. Fritz. Pragst  (Book and CD-Rom for Agilent DAD 1100 for Chemstation or for Shimadzu DAD), with UV-spectra and structures, classification, relative retention time etc. can be obtained from Fritz.Pragst@charite.de)

 

Quasimolecular ion which was used as precursor ion

 

Remarks (if there were adducts or other intensive ions in the Q3-scan)

 

EXAMPLE: Haloperidol