alexa Determination of ion structures in structurally related compounds using precursor ion fingerprinting.
Pharmaceutical Sciences

Pharmaceutical Sciences

Research & Reviews: Journal of Hospital and Clinical Pharmacy

Author(s): Sheldon MT, Mistrik R, Croley TR

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Abstract Structurally-related alkaloids were analyzed by electrospray ionization/multiple stage mass spectrometry (ESI/MS(n)) at varying collision energies to demonstrate a conceptual algorithm, precursor ion fingerprinting (PIF). PIF is a new approach for interpreting and library-searching ESI mass spectra predicated on the precursor ions of structurally-related compounds and their matching product ion spectra. Multiple-stage mass spectra were compiled and constructed into "spectral trees" that illustrated the compounds' product ion spectra in their respective mass spectral stages. The precursor ions of these alkaloids were characterized and their spectral trees incorporated into an MS(n) library. These data will be used to construct a universal, searchable, and transferable library of MS(n) spectra. In addition, PIF will generate a proposed structural arrangement utilizing previously characterized ion structures, which will assist in the identification of unknown compounds. This article was published in J Am Soc Mass Spectrom and referenced in Research & Reviews: Journal of Hospital and Clinical Pharmacy

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