METLIN Neutral Loss Database Enhances Similarity Analysis
bioRxiv (Cold Spring Harbor Laboratory)
Abstract
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 ).
Authors 5
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Affiliation as printed
Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037
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Affiliation as printed
Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037
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Leiden University Medical Center
Affiliation as printed
Leiden University Medical Center, Center for Proteomics and Metabolomics, Albinusdreef 2, 2333ZA Leiden, Netherlands
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École Nationale Supérieure de Chimie de Montpellier · Centre National de la Recherche Scientifique · Université de Montpellier · Institut des Biomolécules Max Mousseron
Affiliation as printed
Institut des Biomolécules Max Mousseron, UMR 5247 CNRS, ENSCM, Université de Montpellier, France
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Gary E. Siuzdak corresponding
Affiliation as printed
Department of Chemistry, Molecular and Computational Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037
Scripps Center for Metabolomics and Mass Spectrometry, The Scripps Research Institute, 10550 North Torrey Pines Road, La Jolla, CA 92037
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