Chinese Academy of Sciences (CAS) - Key Laboratory of Animal Models and Human Disease Mechanisms; Max Planck Institute of Psychiatry - Department of Translational Research in Psychiatry
University of California, San Diego (UCSD) - Collaborative Mass Spectrometry Innovation Center; University of California, San Diego (UCSD) - Department of Computer Science & Engineering; University of California, San Diego (UCSD) - Department of Pediatrics; University of California, San Diego (UCSD) - Center for Microbiome Innovation; University of California, San Diego (UCSD) - Skaggs School of Pharmacy and Pharmaceutical Sciences
The repertoire of modifications on bile acids and related steroidal lipids furnished by host and microbial metabolism remains incompletely characterized. To address this knowledge gap, we created a reusable resource of candidate tandem mass spectrometry (MS/MS) spectra by filtering approximately 1.2 billion publicly available MS/MS spectra bile acid-specific MS/MS ion patterns. The thousands of different modifications are distributed throughout animal bodies, including humans, and microbial cultures. We employed this MS/MS library to identify bile acids amidated with polyamines, which were prevalent in carnivores and individuals with inflammatory bowel disease or sleep/circadian disruption. This work not only highlights the existence of many more bile acid modifications than previously recognized but also the value of leveraging public large-scale untargeted metabolomics data as an alternative approach to discovering new metabolites. The availability of a modification-centric bile acid MS/MS library will facilitate future studies investigating the roles of bile acids in health and disease.
Mohanty, Ipsita and Mannochio-Russo, Helena and El Abiead, Yasin and Schweer, Joshua V. and Bittremieux, Wout and Xing, Shipei and Schmid, Robin and Zuffa, Simone and Vasquez, Felipe and Muti, Valentina B. and Zemlin, Jasmine and Tovar-Herrera, Omar E. and Moraïs, Sarah and Desai, Dhimant and Amin, Shantu and Koo, Imhoi and Turck, Christoph W. and Mizrahi, Itzhak and Huan, Tao and Patterson, Andrew D. and Siegel, Dionicio and Hagey, Lee R. and Wang, Mingxun and Aron, Allegra T. and Dorrestein, Pieter and Administrator, Sneak Peek, The Underappreciated Diversity of Bile Acid Modifications. Available at SSRN: https://ssrn.com/abstract=4436846 or http://dx.doi.org/10.2139/ssrn.4436846
This version of the paper has not been formally peer reviewed.
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