"Bulk" Structure Searches
— Search Multiple Lipid Classes with a List of Precursor Ions
IMPORTANT: MS data (whether high or low resolution) with no fragmentation should only ever be used to search for "bulk", or "chain composition", structures, which provide information on number of carbons and double bond equivalents. They should not be used to search for fully annotated lipids in terms of regiochemistry or geometry. For this reason, we provide interfaces for "bulk" lipid searches. Here, you can choose to search either COMP_DB or LMSD, as outlined below.
For either database, you can further interrogate "bulk" structures returned, to generate a list of potential structures from LMSD. COMP_DB search results also contain links, where appropriate, to lists of structures computationally-generated from all chain lengths.
Statement of Compliance
This search facility has been aligned with recommendations from the Lipidomics Standards Initiative.
To learn more about how these "bulk" lipids are annotated please see the following papers:
- Liebisch G, Fahy E, Aoki J, Dennis EA, Durand T, Ejsing CS, Fedorova M, Feussner I, Griffiths WJ, Köfeler H, Merrill AH Jr, Murphy RC, O'Donnell VB, Oskolkova O, Subramaniam S, Wakelam MJO, Spener F. Update on LIPID MAPS classification, nomenclature, and shorthand notation for MS-derived lipid structures. J. Lipid Res. (2020) 61: 1539-1555. PubMed ID: 33037133.
- Liebisch G, Vizcaíno JA, Köfeler H, Trötzmüller M, Griffiths WJ, Schmitz G, Spener F, Wakelam MJ. Shorthand notation for lipid structures derived from mass spectrometry J Lipid Res. (2013) 54: 1523–1530. PubMed ID: 23549332.