Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry

Norbert Stoll; Enrico Schmidt; Kerstin Thurow

doi:10.1016/j.jasms.2006.07.022

Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry

J Am Soc Mass Spectrom. 2006 Dec;17(12):1692-9. doi: 10.1016/j.jasms.2006.07.022. Epub 2006 Aug 22.

Authors

Norbert Stoll¹, Enrico Schmidt, Kerstin Thurow

Affiliation

¹ Institute for Automation, University of Rostock, Rostock, Germany.

PMID: 16931035
DOI: 10.1016/j.jasms.2006.07.022

Abstract

The number of possible chemical formulae assigned to an accurate determined mass was significantly reduced by comparing spectral and theoretical isotope patterns based on mass measurement obtained with an ultrahigh-resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometer (ESI-FTICR-MS) at high field intensity (7 T). Reduction is performed by rating congruency between experimental and theoretical pattern intensity and mass, and filtering out compositions with insufficient user-definable results. The methods used for isotope pattern simulation, peak searching, and comparison will be briefly described and evaluated on molecule ion signals of 25 compounds (300-1000 Da) applying a mass accuracy of +/-5 ppm, a set of eight elements with constant constraints (C0-200H0-1000N0-15O0-15S0-2Cl0-2Br0-2Ru0-1), natural isotope abundances and experimental resolution (full width at half maximum).