MS/MS Mass Spectrometry Filtering Tree for Bile Acid Isomer Annotation.

Ipsita Mohanty; Shipei Xing; Vanessa Castillo; Julius Agongo; Abubaker Patan; Yasin El Abiead; Helena Mannochio-Russo; Simone Zuffa; Jasmine Zemlin; Alexandre Tronel; Audrey Le Gouëllec; Thomas Soranzo; Crystal X. Wang; Jennifer E. Iudicello; Mohammad Sobhan Sheikh Andalibi; Ronald J. Ellis; David J. Moore; Donald R Franklin; Marta Sala‐Climent; Mónica Gumá; Robin M. Voigt; Rima F Kaddurah-Daouk; Dionicio R. Siegel; Mingxun Wang; Lee R. Hagey; Pieter C. Dorrestein

doi:10.1101/2025.03.04.641505

BioinformaticsbioRxivMar 4, 2025

Preprint

MS/MS Mass Spectrometry Filtering Tree for Bile Acid Isomer Annotation.

Ipsita Mohanty iD, Shipei Xing iD, Vanessa Castillo iD, Julius Agongo iD, Abubaker Patan iD, Yasin El Abiead iD, Helena Mannochio-Russo iD, Simone Zuffa iD, Jasmine Zemlin iD, Alexandre Tronel iD, Audrey Le Gouëllec iD, Thomas Soranzo iD, Crystal X. Wang iD, Jennifer E. Iudicello iD, Mohammad Sobhan Sheikh Andalibi iD, Ronald J. Ellis iD, David J. Moore iD, Donald R Franklin iD, Marta Sala‐Climent iD, Mónica Gumá iD, Robin M. Voigt iD, Rima F Kaddurah-Daouk iD, Dionicio R. Siegel iD, Mingxun Wang iD, Lee R. Hagey, Pieter C. Dorrestein iD

Abstract

Bile acids are essential steroids regulating immunity, nutrient absorption, insulin, appetite, and body temperature. Their structural diversity is vast, but due to spectral similarities, MS/MS spectral matching often fails to resolve isomers. This study introduces a proof-of-concept workflow using a mass spectrometry query language filtering tree that distinguishes isomeric bile acids in untargeted LC-MS/MS data. Its application revealed a deoxycholyl-2-aminophenol amidate linked to whole grain consumption.

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