Mediator-lipidomics: databases and search algorithms for PUFA-derived mediators

Yan Lu, Song Hong, Eric Tjonahen, and Charles N. Serhan

Anesthesiology, Perioperative and Pain Medicine, Brigham and Women's Hospital / Harvard Medical School, Boston, MA 02115

Corresponding Author: cnserhan{at}zeus.bwh.harvard.edu

Lipid mediators (LMs) derived from polyunsaturated fatty acids (PUFA) play important roles in health and disease. Databases and search algorithms are crucial, but currently unavailable, for accurate and prompt analysis of LMs via liquid chromatography-ultraviolet-tandem mass spectrometry (LC-UV-MS/MS). A novel algorithm and databases, Cognoscitive-Contrast-angle Algorithm and Databases (COCAD), were developed for identification of LMs based on the integration of standard MS/MS spectra with chromatograms and UV spectra. Segment naming and empirical fragmentation rules were introduced to determine MS/MS ion identities, along with ion intensities used by COCAD in matching the unknown to those of authentic standards. The structures of potential LMs without synthetic and/or authentic products as standards were identified by developing Theoretical databases and algorithms based on virtual LC-UV-MS/MS spectra and chromatograms. The performance of these databases and algorithms was tested by identifying LMs in murine tissues. The results indicate that COCAD has many advantages for profiling and identification of LMs compared to the conventional dot-product algorithm.

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