Directed Non-targeted Mass Spectrometry and Chemical Networking for Discovery of Eicosanoids and Related Oxylipins

Jeramie D. Watrous, Teemu J. Niiranen, Kim A. Lagerborg, Mir Henglin, Yong Jiang Xu, Jian Rong, Sonia Sharma, Ramachandran S. Vasan, Martin G. Larson, Aaron Armando, Samia Mora, Oswald Quehenberger, Edward A. Dennis, Susan Cheng, Mohit Jain

Research output: Contribution to journalArticlepeer-review

46 Scopus citations


Eicosanoids and related oxylipins are critical, small bioactive mediators of human physiology and inflammation. While ∼1,100 distinct species have been predicted to exist, to date, less than 150 of these molecules have been measured in humans, limiting our understanding of their role in human biology. Using a directed non-targeted mass spectrometry approach in conjunction with chemical networking of spectral fragmentation patterns, we find over 500 discrete chemical signals highly consistent with known and putative eicosanoids and related oxylipins in human plasma including 46 putative molecules not previously described. In plasma samples from 1,500 individuals, we find members of this expanded oxylipin library hold close association with markers of inflammation, as well as clinical characteristics linked with inflammation, including advancing age and obesity. These experimental and computational approaches enable discovery of new chemical entities and will shed important insight into the role of bioactive molecules in human health and disease. Watrous et al. describe the integration of directed non-targeted mass spectrometry and computational chemical networking to discover hundreds of previously unrecognized inflammatory oxylipins metabolites in human plasma, providing a foundation for new insight into the role of oxylipins in human biology.

Original languageEnglish (US)
Pages (from-to)433-442.e4
JournalCell Chemical Biology
Issue number3
StatePublished - Mar 21 2019
Externally publishedYes


  • GNPS
  • directed non-targeted metabolomics
  • eicosanoids
  • mass spectrometry
  • oxylipins
  • spectral networking

ASJC Scopus subject areas

  • Drug Discovery
  • Molecular Medicine
  • Molecular Biology
  • Biochemistry
  • Clinical Biochemistry
  • Pharmacology


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