Electrospray-ionization MS/MS library of drugs as database for method development and drug identification

Fragmentation of toxicologically relevant drugs in positive‐ion liquid chromatography–tandem mass spectrometry

“…The starting point of this study was a mass spectral library of toxicologically relevant compounds available on the internet (Dresen, Kempf, & Weinmann, 2006;Weinmann, 2005), containing MS-MS spectra of $800 compounds acquired on an AB Sciex API365 triple-quadrupole instrument at three different collision energies (20, 35, and 50 V). First, the spectra of some compound classes were removed from the collection: antibiotics and antimicrobial compounds ($45 compounds), steroids ($30 compounds), illicit drugs and related compounds ($26 compounds), and pesticides ($85 compounds).…”

“…After a brief discussion on developments and the state-of-the-art in STA, the MS-MS spectra of a wide variety of drugs and related substances are discussed. Starting point was a mass spectral library of toxicologically relevant compounds available on the internet (Dresen, Kempf, & Weinmann, 2006;Weinmann, 2005), containing MS-MS spectra of $800 compounds acquired at three different collision energies. These MS-MS spectra were interpreted by therapeutic class, after arranging them in relevant chemical classes.…”

“…In addition, the recognition of class-specific fragmentation may be quite informative in determining the compound class of a specific unknown, which may further help in the identification. In addition, knowledge on class-specific fragmentation may further help in the optimization of the selectivity in targeted analytical approaches of compounds of one particular class (Dresen, Kempf, & Weinmann, 2006).…”

Screening for pharmaco‐toxicologically relevant compounds in biosamples using high‐resolution mass spectrometry: a ‘metabolomic’ approach to the discrimination between isomers

“…with the library search approach [10,11] or the use of in-house chemical formula databases [19] ) to more than 50 000. Obviously, by extending the number of reference compounds in the database, a lower number of false negatives as well as a higher number of false positives (i.e.…”

“…In fact, not only it avoids the build-up of expensive, time consuming and, consequently, limited mass spectral reference databases, but it also virtually eliminates the bias in identification due to the a priori selection of identifiable compounds (with the library-search strategy only compounds that the scientist decides to include in the database, and whose mass spectra may be acquired by analysing a pure standard or obtained through other means, have a chance of being identified). [10,11] However, leaving the old pathway for a new direction is not free from risks and uncertainties. As a matter of fact, the major limitation of identification based on the accurate determination of mass and isotopic pattern is that there is no biunique relation between chemical and structural formulas, [12] the number of isomers being directly proportional to the extension of the reference compounds database.…”