Elemental compositions from daughter ion spectra of m1+ and [m1 + 1]+: Some applications of the method

Abstract

AbstractThe elemental compositions of ions can be determined in tandem mass spectrometry by comparing the daughter ion spectra of the m1+ and [m1 + 1]+ ions. The method is demonstrated for mass‐analyzed ion kinetic energy spectra but is applicable to all types of daughter ion spectra, including complex collisionally activated dissociation spectra. In this work, the method is applied to compounds that produce daughter ions of known elemental compositions, and the errors and limitations are evaluated. Following that test, the procedure is applied to a compound that may produce daughters of more than one possible elemental composition. The method is sometimes useful even if the formula of the parent is not known; that is, the formulae of unknown parent and daughter ions may be found. Locating a specific atom in an isotopically labeled molecule is another capability of the method. The basic equation of the method was generalized and incorporated into a computer program for performing the calculations.