Compound annotation in liquid chromatography/high-resolution mass spectrometry based metabolomics: robust adduct ion determination as a prerequisite to structure prediction in electrospray ionization mass spectra

Rapid Communications in Mass Spectrometry : RCM
Carsten JaegerJan Lisec

Abstract

A bottleneck in metabolic profiling of complex biological extracts is confident, non-supervised annotation of ideally all contained, chemically highly diverse small molecules. Recent computational strategies combining sum formula prediction with in silico fragmentation achieve confident de novo annotation, once the correct neutral mass of a compound is known. Current software solutions for automated adduct ion assignment, however, are either publicly unavailable or have been validated against only few experimental electrospray ionization (ESI) mass spectra. We here present findMAIN (find Main Adduct IoN), a new heuristic approach for interpreting ESI mass spectra. findMAIN scores MS1 spectra based on explained intensity, mass accuracy and isotope charge agreement of adducts and related ionization products and annotates peaks of the (de)protonated molecule and adduct ions. The approach was validated against 1141 ESI positive mode spectra of chemically diverse standard compounds acquired on different high-resolution mass spectrometric instruments (Orbitrap and time-of-flight). Robustness against impure spectra was evaluated. Correct adduct ion assignment was achieved for up to 83% of the spectra. Performance was independent of co...Continue Reading

References

Aug 7, 2013·Journal of Pharmaceutical and Biomedical Analysis·Helen G GikaIan D Wilson
Jan 1, 2013·Metabolites·Kai DührkopSebastian Böcker
Feb 3, 2016·Journal of Cheminformatics·Christoph RuttkiesSteffen Neumann
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Citations

Feb 11, 2018·Journal of the American Society for Mass Spectrometry·Patrick BrophyJessica E Prenni
Dec 19, 2018·International Journal of Cancer. Journal International Du Cancer·Inna ZaimenkoJan Lisec
May 6, 2019·The ISME Journal·Mario E MuscarellaJay T Lennon
Sep 25, 2019·Metabolites·Jan StanstrupSteffen Neumann
Oct 31, 2020·Analytical and Bioanalytical Chemistry·Thomas StrickerGérard Hopfgartner
Mar 2, 2021·Current Developments in Nutrition·Sarah A JohnsonTiffany L Weir
Jun 4, 2021·Journal of Orthopaedic Research : Official Publication of the Orthopaedic Research Society·Katie J SikesDavid Frisbie
Jun 24, 2021·Nature Communications·Robin SchmidPieter C Dorrestein
Dec 13, 2017·Analytical Chemistry·Corey D Broeckling, Jessica E Prenni
May 26, 2018·Analytical Chemistry·Friederike HoffmannJan Lisec

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