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

Mohanty, I.; Xing, S.; Castillo, V.; Agongo, J.; Patan, A.; El Abiead, Y.; Mannochio-Russo, H.; Zuffa, S.; Zemlin, J.; Tronel, A.; Le Gouellec, A.; Soranzo, T.; Wang, C. X.; Iudicello, J. E.; Andalibi, M. S.; Ellis, R. J.; Moore, D. J.; Franklin, D. R.; Sala-Climent, M.; Guma, M.; Voigt, R. M.; Kaddaruh-Dauok, R.; Siegel, D.; Wang, M.; Hagey, L. R.; Dorrestein, P. C.

doi:10.1101/2025.03.04.641505

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bioRxiv · 10.1101/2025.03.04.641505

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

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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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Mohanty, I., Xing, S., Castillo, V., Agongo, J., Patan, A., El Abiead, Y., Mannochio-Russo, H., Zuffa, S., Zemlin, J., Tronel, A., Le Gouellec, A., Soranzo, T., Wang, C. X., Iudicello, J. E., Andalibi, M. S., Ellis, R. J., Moore, D. J., Franklin, D. R., Sala-Climent, M., Guma, M., Voigt, R. M., Kaddaruh-Dauok, R., Siegel, D., Wang, M., Hagey, L. R., Dorrestein, P. C.. 2025-03-11. MS/MS Mass Spectrometry Filtering Tree for Bile Acid Isomer Annotation.. https://doi.org/10.1101/2025.03.04.641505

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