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

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

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Official URL: http://www.pmf.kg.ac.rs/match/electronic_versions/match65/n2/match65(2)_259-290.pdf


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.

Document Type:Article
Title:MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry
AuthorsInstitution or Email of Authors
Meringer, MarkusDeutsches Zentrum für Luft- und Raumfahrt (DLR)
Reinker, SNovartis Institutes for BioMedical Research (NIBR)
Zhang, JNovartis Institutes for BioMedical Research (NIBR)
Muller, ANovartis Institutes for BioMedical Research (NIBR)
Journal or Publication Title:MATCH Communications in Mathematical and in Computer Chemistry
Refereed publication:Yes
In Open Access:No
In ISI Web of Science:Yes
Page Range:pp. 259-290
Keywords:Tandem MS, Orbitrap, Structure Elucidation, Algorithm, Biomarker, Natural Product
HGF - Research field:Aeronautics, Space and Transport
HGF - Program:Space
HGF - Program Themes:other
DLR - Research area:Raumfahrt
DLR - Program:R - no assignement
DLR - Research theme (Project):R -- no assignement
Location: Oberpfaffenhofen
Institutes and Institutions:Remote Sensing Technology Institute > Atmospheric Processors
Deposited By: Dr.rer.nat. Markus Meringer
Deposited On:28 Nov 2011 07:23
Last Modified:05 Mar 2013 11:33

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