title: Exact mass measurement of product ions for the structural confirmation and identification of unknown compounds using a quadrupole time-of-flight spectrometer: a simplified approach using combined tandem mass spectrometric functions.
abstract: This article describes a simple method to perform lock mass corrected accurate mass measurements in tandem mass spectrometry (MS/MS) with a quadrupole time-of-flight (Q-TOF) mass spectrometer. The experimental approach consists of using the protonated molecule of a known compound, which is measured in a MS/MS function using low collision energy (no fragmentation), as mass calibrator. The unknown compound is acquired in MS/MS mode albeit using high collision energy. After the acquisition, the two MS/MS spectra of unknown and mass calibrator are combined, and the fragments of the unknown are lock mass corrected by using the protonated molecule of the mass calibrator. To prove this concept, 10 compounds were analyzed using this approach, the fragments interpreted and, where possible, related to structural data available in the literature. All the unequivocally assigned fragments were accurately mass measured with mass errors within appropriate limits, i.e. for m/z values <200 with a mass tolerance of 3 mDa while for m/z > 200 the mass tolerance is expressed as 10 ppm.
authors.affiliation: Laboratory of Medical Biochemistry and Clinical Analysis, Ghent University, Harelbekestraat 72, 9000 Ghent, Belgium.
authors.forename: Karine
authors.initials: K
authors.lastname: Clauwaert
authors.forename: Sofie
authors.initials: S
authors.lastname: Vande Casteele
authors.forename: Bart
authors.initials: B
authors.lastname: Sinnaeve
authors.forename: Dieter
authors.initials: D
authors.lastname: Deforce
authors.forename: Willy
authors.initials: W
authors.lastname: Lambert
authors.forename: Carlos
authors.initials: C
authors.lastname: Van Peteghem
authors.forename: Jan
authors.initials: J
authors.lastname: Van Bocxlaer
mesh_terms: D002138:Calibration; D013058:Mass Spectrometry / Q000379:methods*; D015394:Molecular Structure; D008970:Molecular Weight; D004364:Pharmaceutical Preparations / Q000032:analysis* / Q000737:chemistry; D015203:Reproducibility of Results; D012680:Sensitivity and Specificity
chemical_list: D004364:Pharmaceutical Preparations