LipidPioneer, an interactive template, can be used to generate exact masses and molecular formulas of lipid species that may be encountered in the mass spectrometric analysis of lipid profiles. Over 60 lipid classes are present in the LipidPioneer template, and include several unique lipid species, such as ether-linked lipids and lipid oxidation products. In the template, users can add any fatty acyl constituents without limitation in the number of carbons or degrees of unsaturation. LipidPioneer accepts naming using the lipid class level (sum composition) and the LIPID MAPS notation for fatty acyl structure level. In addition to lipid identification, user generated lipid m/z values can be used to develop inclusion lists for targeted fragmentation experiments. Resulting lipid names and m/z values can be imported into software such as MZmine or Compound Discoverer to automate exact mass searching and isotopic pattern matching across experimental data.
Candice Z. Ulmer, Jeremy P. Koelmel, Jared M. Ragland, Timothy J. Garrett, John A. Bowden: LipidPioneer: A Comprehensive User-Generated Exact Mass Template for Lipidomics. Journal of the American Society for Mass Spectrometry. (2017) . 28: 562. doi:10.1007/s13361-016-1579-6.