Large scale enzyme based xenobiotic identification for exposomics

Ken H. Liu, Choon M. Lee, Grant Singer, Preeti Bais, Francisco Castellanos, Michael H. Woodworth, Thomas R. Ziegler, Colleen S. Kraft, Gary W. Miller, Shuzhao Li, Young-Mi Go, Edward T. Morgan () and Dean P. Jones ()
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Ken H. Liu: Emory University
Choon M. Lee: Emory University School of Medicine
Grant Singer: Emory University School of Medicine
Preeti Bais: The Jackson Laboratory for Genomic Medicine
Francisco Castellanos: The Jackson Laboratory for Genomic Medicine
Michael H. Woodworth: Emory University School of Medicine
Thomas R. Ziegler: Emory University School of Medicine
Colleen S. Kraft: Emory University School of Medicine
Gary W. Miller: Columbia University Mailman School of Public Health
Shuzhao Li: The Jackson Laboratory for Genomic Medicine
Young-Mi Go: Emory University
Edward T. Morgan: Emory University School of Medicine
Dean P. Jones: Emory University

Nature Communications, 2021, vol. 12, issue 1, 1-9

Abstract: Abstract Advances in genomics have revealed many of the genetic underpinnings of human disease, but exposomics methods are currently inadequate to obtain a similar level of understanding of environmental contributions to human disease. Exposomics methods are limited by low abundance of xenobiotic metabolites and lack of authentic standards, which precludes identification using solely mass spectrometry-based criteria. Here, we develop and validate a method for enzymatic generation of xenobiotic metabolites for use with high-resolution mass spectrometry (HRMS) for chemical identification. Generated xenobiotic metabolites were used to confirm identities of respective metabolites in mice and human samples based upon accurate mass, retention time and co-occurrence with related xenobiotic metabolites. The results establish a generally applicable enzyme-based identification (EBI) for mass spectrometry identification of xenobiotic metabolites and could complement existing criteria for chemical identification.

Date: 2021
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DOI: 10.1038/s41467-021-25698-x

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