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MS/MS Data Improves Automated Determination Molecular Formulas by Mass Spectrometry

Meringer, Markus, Reinker, Stefan, Zhang, Juan and Muller, Alban (2011) MS/MS Data Improves Automated Determination Molecular Formulas by Mass Spectrometry. MATCH Communications in Mathematical and Computer Chemistry, 65 (2). pp. 259-290. ISSN 0340-6253


In theory, the molecular formula of an unknown compound can be calculated
from its exact molecular mass. However, even with highly accurate modern
mass spectrometers with an accuracy of 1 ppm or lower, it is generally not
possible to determine the molecular formula uniquely from measurements.
Intensities of isotopic peaks are typically used as additional information to
narrow down possible formulas associated with a mass spectrum (MS) peak,
but this is not sufficient for larger compounds.
Here, we introduce a method that takes information from fragment peak
masses of the MS/MS into account to improve the reliability of formula determination.
Matchvalues that reflect the consistency with MS isotope peaks
and MS/MS fragment patterns are computed for candidate molecular formulas.
We demonstrate that these matchvalues outperform methods based on isotope peak intensities alone. In test cases with medium sized organic
molecules (< 1000 u) the true molecular formula achieves the highest matchvalues
using the MS/MS data.

Item Type: Article
Additional Information: author can archive post-print (ie final draft post-refereeing); Publisher's version/PDF cannot be used
Keywords: Tandem MS; Orbitrap; Structure Elucidation; Algorithm; Biomarker; Natural Product
Date Deposited: 13 Oct 2015 13:17
Last Modified: 13 Oct 2015 13:17


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