MS/MS-libraries with triple quadrupole-tandem mass spectrometers for drug identification and drug screening

Abstract

Two MS/MS libraries of drugs created by electroscopy ionisation (ESI) and collision-induced dissociation (CID) of the quasimolecular ions have been developed with triple-quadrupole ion-spray mass spectrometers. for both libraries three and four different collision energies were used, rezspectively, to ontain a variety of CID spectra, which were all included separately into the MS/MS librarie. The MS/MS product ion spectraof more than 400 drugs were acquired in positive or negative mode in two labrories independetly. recently, on of these MS/MS libraries was applied successfully for the identification of drug metabolites and the other has been used for qualitative analysis of drugs in urine samples with data dependent experiments (DDE). In this work, the reproducibility of CID spectra has been tested with three instruments (including two different instruments) in three laboratories. For comparision of CID-spectra, library searching with a combination of the two libraries was performed and fit values were compared. With regard to libary fit values CID-spectra were found to be highly reproducible between the instruments, when similar CID gas pressure and collision energy were applied. In addition, the long-time reproducibility of CIS over 30 months with the API 365 was demonstrated. Furthermore, comparisions of in-source CID and CID by MS/MS was given. It can be concluded, that both MS/MS libraries created with APIs 365 can be used with both types of triple-quadrupole instruments from Sciex (API 365 and 2000) for drug identification. Two applications of these MS/MS spectra libraries in combination with data dependent experiments are summarised.