Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in METLIN

Year: 2022

Type: article

Abstract: Tandem mass spectrometry (MS 2 ) data is an effective resource for the identification of known molecules and the putative identification of novel, previously uncharacterized molecules (unknowns). Yet, MS 2 data alone is limited in characterizing structurally closely related molecules with different masses. Neutral loss data is key in retrieving this structural similarity. To facilitate unknown identification and complement METLIN’s MS 2 fragment ion data for characterizing structurally related molecules, we have created the METLIN neutral loss database ( https://metlin-nl.scripps.edu ).

Source: Journal of the American Society for Mass Spectrometry

DOI: 10.1021/jasms.1c00343

Authors: Aries Aisporna, H. Paul Benton, Andy Chen, Rico J. E. Derks, Jean Marie Galano, Martin Giera, Gary Siuzdak

Institutions: Scripps Research Institute, Leiden University Medical Center, École Nationale Supérieure de Chimie de Montpellier, Centre National de la Recherche Scientifique, Université de Montpellier, Institut des Biomolécules Max Mousseron

Language: English

Topic: Mass Spectrometry Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: U.S. Department of Energy, National Institutes of Health, Office of Science, National Institute of Mental Health, National Institute on Drug Abuse, National Cancer Institute, National Institute of General Medical Sciences, Biological and Environmental Research, Lawrence Berkeley National Laboratory

OpenAlex ID: W4212777030