The underappreciated diversity of bile acid modifications

Ipsita Mohanty, Helena Mannochio-Russo, Joshua V. Schweer, Yasin El Abiead, Wout Bittremieux, Shipei Xing, Robin Schmid, Simone Zuffa, Felipe Vasquez, Valentina B. Muti, Jasmine Zemlin, Omar E. Tovar-Herrera, Sarah Moraïs, Dhimant Desai, Shantu Amin, Imhoi Koo, Christoph W. Turck, Itzhak Mizrahi, Penny M. Kris-Etherton, Kristina S. PetersenJennifer A. Fleming, Tao Huan, Andrew D. Patterson, Dionicio Siegel, Lee R. Hagey, Mingxun Wang, Allegra T. Aron, Pieter C. Dorrestein

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


The repertoire of modifications to bile acids and related steroidal lipids by host and microbial metabolism remains incompletely characterized. To address this knowledge gap, we created a reusable resource of tandem mass spectrometry (MS/MS) spectra by filtering 1.2 billion publicly available MS/MS spectra for bile-acid-selective ion patterns. Thousands of modifications are distributed throughout animal and human bodies as well as microbial cultures. We employed this MS/MS library to identify polyamine bile amidates, prevalent in carnivores. They are present in humans, and their levels alter with a diet change from a Mediterranean to a typical American diet. This work highlights the existence of many more bile acid modifications than previously recognized and the value of leveraging public large-scale untargeted metabolomics data to discover metabolites. The availability of a modification-centric bile acid MS/MS library will inform future studies investigating bile acid roles in health and disease.

Original languageEnglish
Pages (from-to)1801-1818.e20
Issue number7
StatePublished - 28 Mar 2024


  • GABA
  • MassQL
  • agmatine
  • bile acids
  • diet
  • fastMASST
  • microbial
  • polyamines
  • putrescine
  • spectral resource

ASJC Scopus subject areas

  • General Biochemistry, Genetics and Molecular Biology


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