Advances in structure elucidation of small molecules using mass spectrometry

Tobias Kind, Oliver Fiehn

Research output: Contribution to journalArticle

281 Citations (Scopus)

Abstract

The structural elucidation of small molecules using mass spectrometry plays an important role in modern life sciences and bioanalytical approaches. This review covers different soft and hard ionization techniques and figures of merit for modern mass spectrometers, such as mass resolving power, mass accuracy, isotopic abundance accuracy, accurate mass multiple-stage MS(n) capability, as well as hybrid mass spectrometric and orthogonal chromatographic approaches. The latter part discusses mass spectral data handling strategies, which includes background and noise subtraction, adduct formation and detection, charge state determination, accurate mass measurements, elemental composition determinations, and complex data-dependent setups with ion maps and ion trees. The importance of mass spectral library search algorithms for tandem mass spectra and multiple-stage MS(n) mass spectra as well as mass spectral tree libraries that combine multiple-stage mass spectra are outlined. The successive chapter discusses mass spectral fragmentation pathways, biotransformation reactions and drug metabolism studies, the mass spectral simulation and generation of in silico mass spectra, expert systems for mass spectral interpretation, and the use of computational chemistry to explain gas-phase phenomena. A single chapter discusses data handling for hyphenated approaches including mass spectral deconvolution for clean mass spectra, cheminformatics approaches and structure retention relationships, and retention index predictions for gas and liquid chromatography. The last section reviews the current state of electronic data sharing of mass spectra and discusses the importance of software development for the advancement of structure elucidation of small molecules.

Original languageEnglish (US)
Pages (from-to)23-60
Number of pages38
JournalBioanalytical Reviews
Volume2
Issue number1
DOIs
StatePublished - 2010

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Data handling
Libraries
Mass spectrometry
Mass Spectrometry
Ions
Computational chemistry
Expert Systems
Molecules
Biological Science Disciplines
Information Dissemination
Liquid chromatography
Optical resolving power
Mass spectrometers
Deconvolution
Biotransformation
Metabolism
Gas chromatography
Gas Chromatography
Computer Simulation
Expert systems

Keywords

  • Fragmentation prediction
  • Mass spectral interpretation
  • Mass spectral library search
  • Mass spectrometry
  • Multistage tandem mass spectrometry
  • Structure elucidation
  • Tandem mass spectra

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)
  • Chemistry(all)
  • Bioengineering

Cite this

Advances in structure elucidation of small molecules using mass spectrometry. / Kind, Tobias; Fiehn, Oliver.

In: Bioanalytical Reviews, Vol. 2, No. 1, 2010, p. 23-60.

Research output: Contribution to journalArticle

Kind, Tobias ; Fiehn, Oliver. / Advances in structure elucidation of small molecules using mass spectrometry. In: Bioanalytical Reviews. 2010 ; Vol. 2, No. 1. pp. 23-60.
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