title: Creation and comparison of MS/MS spectral libraries using quadrupole ion trap and triple-quadrupole mass spectrometers.
abstract: Searchable libraries of MS/MS spectra, obtained using liquid chromatography/tandem mass spectrometry (LC/MS/MS) with data-dependent scan mode switching on both quadrupole ion trap and triple-quadrupole mass spectrometers in conjunction with electrospray ionization, are presented. The effects on library search scores of changing the parameters for producing collision-induced dissociation (CID) on both instrument types are systematically evaluated. These observations serve as a basis for determining a universal set of conditions for building MS/MS libraries. A group of 19 closely related steroids was used. The ability to obtain library-searchable spectra at low concentrations is demonstrated for the analysis of a sample of progesterone spiked with hydroxyprogesterone impurities at 0.1 and 0.01%.
authors.affiliation: Bristol-Myers Squibb, Pharmaceutical Research Institute, New Brunswick, NJ 08543-5400, USA. jonathan.josephs@bms.com
authors.forename: Jonathan L
authors.initials: JL
authors.lastname: Josephs
authors.forename: Mark
authors.initials: M
authors.lastname: Sanders
mesh_terms: D013058:Mass Spectrometry / Q000295:instrumentation* / Q000379:methods*; D015394:Molecular Structure; D011374:Progesterone / Q000031:analogs & derivatives* / Q000737:chemistry*; D012015:Reference Standards; D015203:Reproducibility of Results; D013739:Testosterone / Q000031:analogs & derivatives* / Q000737:chemistry*
chemical_list: D013739:Testosterone; D011374:Progesterone