Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $$\mathrm{METLIN}$$

Journal Article · 17 February 2022 · Journal of the American Society for Mass Spectrometry

DOI: https://doi.org/10.1021/jasms.1c00343 · OSTI ID:1959342

Aisporna, Aries ^[1]; Benton, H. Paul ^[1]; Chen, Andy ^[1]; Derks, Rico J. E.  ^[2]; Galano, Jean Marie  ^[3]; Giera, Martin  ^[2]; Siuzdak, Gary  ^[1]

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1. The Scripps Research Institute, La Jolla, CA (United States)
2. Leiden University (Netherlands)
3. Universite de Montpellier (France)

We report Neutral loss (NL) spectral data presents a mirror of MS² data and is a valuable yet largely untapped resource for molecular discovery and similarity analysis. Tandem mass spectrometry (MS²) data is effective for the identification of known molecules and the putative identification of novel, previously uncharacterized molecules (unknowns). Yet, MS² data alone is limited in characterizing structurally related molecules. To facilitate unknown identification and complement the METLIN-MS² fragment ion database for characterizing structurally related molecules, we have created a MS² to NL converter as a part of the METLIN platform. The converter has been used to transform METLIN’s MS² data into a neutral loss database (METLIN-NL) on over 860 000 individual molecular standards. The platform includes both the MS² to NL converter and a graphical user interface enabling comparative analyses between MS² and NL data. Examples of NL spectral data are shown with oxylipin analogues and two structurally related statin molecules to demonstrate NL spectra and their ability to help characterize structural similarity. Mirroring MS² data to generate NL spectral data offers a unique dimension for chemical and metabolite structure characterization.

• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: National Institutes of Health (NIH); USDOE Office of Science (SC), Biological and Environmental Research (BER)
• Grant/Contract Number: AC02-05CH11231
• OSTI ID: 1959342
• Journal Information: Journal of the American Society for Mass Spectrometry, Journal Name: Journal of the American Society for Mass Spectrometry Journal Issue: 3 Vol. 33; ISSN 1044-0305
• Publisher: American Society for Mass SpectrometryCopyright Statement
• Country of Publication: United States
• Language: English