Systems and Methods for Utilizing Accurate Mass Information for Elemental Composition Determination

摘要

A precursor ion spectrum and one or more product ion spectra are received from a tandem mass spectrometer that analyzes a compound. For a selected precursor ion peak in the precursor ion spectrum, mass differences are calculated between other peaks and one or more limitations on the number of elements in the selected precursor ion are generated. For a precursor ion peak, a product ion spectrum is located from the one or more product ion spectra. For a selected product ion peak in the product ion spectrum, mass differences between other peaks are calculated and one or more limitations on the number of elements in the selected product ion are generated. Limitations on the number of elements from the precursor ion and the product ions are combined. One or more elemental compositions are generated from a mass of the selected precursor ion peak and the combined limitations.

主权项

1. A system for generating one or more elemental compositions for a precursor ion using tandem mass spectrometry precursor ion and product ion mass or m/z difference measurements, comprising:
a tandem mass spectrometer that analyzes a compound, producing a precursor ion spectrum and one or more product ion spectra for one or more precursor ions in the precursor ion spectrum; and a processor in communication with the tandem mass spectrometer that
receives the precursor ion spectrum and the one or more product ion spectra from the tandem mass spectrometer,for a selected precursor ion peak in the precursor ion spectrum, calculates mass differences, mass to charge ratio (m/z) differences, or neutral losses between other peaks in the precursor ion spectrum, producing a plurality of precursor ion peak mass differences, m/z differences or neutral losses,generates one or more limitations on the number of elements in the selected precursor ion from the plurality of precursor ion peak mass differences, m/z differences, or neutral losses,locates a product ion spectrum,for a selected product ion peak in the product ion spectrum, calculates mass differences, m/z differences, or neutral losses between other peaks in the product ion spectrum, producing a plurality of product ion peak mass differences, m/z differences, or neutral losses,generates one or more limitations on the number of elements in the selected product ion from the plurality of product ion peak mass differences, m/z differences, or neutral losses, producing a plurality of limitations on the number of elements in the selected product ion,combines the plurality of limitations on the number of elements in the selected product ion with one or more limitations on the number of elements in the selected precursor ion peak, producing a combined list of elemental limitations for the selected precursor ion peak, andgenerates one or more elemental compositions for the selected precursor ion peak from a mass or m/z of the selected precursor ion peak and the list of elemental limitations for the selected precursor ion peak.