Proposal for a common nomenclature for fragment ions in mass spectra of lipids

PLoS One. 2017 Nov 21;12(11):e0188394. doi: 10.1371/journal.pone.0188394. eCollection 2017.

Abstract

Advances in mass spectrometry-based lipidomics have in recent years prompted efforts to standardize the annotation of the vast number of lipid molecules that can be detected in biological systems. These efforts have focused on cataloguing, naming and drawing chemical structures of intact lipid molecules, but have provided no guidelines for annotation of lipid fragment ions detected using tandem and multi-stage mass spectrometry, albeit these fragment ions are mandatory for structural elucidation and high confidence lipid identification, especially in high throughput lipidomics workflows. Here we propose a nomenclature for the annotation of lipid fragment ions, describe its implementation and present a freely available web application, termed ALEX123 lipid calculator, that can be used to query a comprehensive database featuring curated lipid fragmentation information for more than 430,000 potential lipid molecules from 47 lipid classes covering five lipid categories. We note that the nomenclature is generic, extendable to stable isotope-labeled lipid molecules and applicable to automated annotation of fragment ions detected by most contemporary lipidomics platforms, including LC-MS/MS-based routines.

MeSH terms

  • Algorithms
  • Databases, Chemical*
  • Ions / chemistry*
  • Ions / classification
  • Ions / isolation & purification
  • Isotope Labeling
  • Lipids / chemistry*
  • Lipids / classification
  • Lipids / isolation & purification
  • Molecular Structure
  • Tandem Mass Spectrometry

Substances

  • Ions
  • Lipids

Grant support

This work was supported by the VILLUM Foundation (VKR023439; CSE; http://villumfonden.dk), the VILLUM Center for Bioanalytical Sciences (VKR023179; Department of Biochemistry and Molecular Biology; http://villumfonden.dk) and the Lundbeckfonden (R54-A5858; CSE; www.lundbeckfoundation.com). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.