Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry

Sangeeta Kumari, Doug Stevens, Tobias Kind, Carsten Denkert, Oliver Fiehn

Research output: Contribution to journalArticle

55 Citations (Scopus)

Abstract

One of the major obstacles in metabolomics is the identification of unknown metabolites. We tested constraints for reidentifying the correct structures of 29 known metabolite peaks from GCT premier accurate mass chemical ionization GC-TOF mass spectrometry data without any use of mass spectral libraries. Correct elemental formulas were retrieved within the top-3 hits for most molecular ion adducts using the "Seven Golden Rules" algorithm. An average of 514 potential structures per formula was downloaded from the PubChem chemical database and in-silico-derivatized using the ChemAxon software package. After chemical curation, Kovats retention indices (RI) were predicted for up to 747 potential structures per formula using the NIST MS group contribution algorithm and corrected for contribution of trimethylsilyl groups using the Fiehnlib RI library. When matching the range of predicted RI values against the experimentally determined peak retention, all but three incorrect formulas were excluded. For all remaining isomeric structures, accurate mass electron ionization spectra were predicted using the MassFrontier software and scored against experimental spectra. Using a mass error window of 10 ppm for fragment ions, 89% of all isomeric structures were removed and the correct structure was reported in 73% within the top-5 hits of the cases.

Original languageEnglish (US)
Pages (from-to)5895-5902
Number of pages8
JournalAnalytical Chemistry
Volume83
Issue number15
DOIs
StatePublished - Aug 1 2011

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Metabolites
Mass spectrometry
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Electrons

ASJC Scopus subject areas

  • Analytical Chemistry

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Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry. / Kumari, Sangeeta; Stevens, Doug; Kind, Tobias; Denkert, Carsten; Fiehn, Oliver.

In: Analytical Chemistry, Vol. 83, No. 15, 01.08.2011, p. 5895-5902.

Research output: Contribution to journalArticle

Kumari, Sangeeta ; Stevens, Doug ; Kind, Tobias ; Denkert, Carsten ; Fiehn, Oliver. / Applying in-silico retention index and mass spectra matching for identification of unknown metabolites in accurate mass GC-TOF mass spectrometry. In: Analytical Chemistry. 2011 ; Vol. 83, No. 15. pp. 5895-5902.
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