Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $$\mathrm{METLIN}$$
Abstract
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.
- Authors:
-
[2];
[3];
[2];
[1]
- The Scripps Research Institute, La Jolla, CA (United States)
- Leiden University (Netherlands)
- Universite de Montpellier (France)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Biological and Environmental Research (BER); National Institutes of Health (NIH)
- OSTI Identifier:
- 1959342
- Grant/Contract Number:
- AC02-05CH11231; R35 GM130385; P30 MH062261; P01 DA026146; U01 CA235493
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the American Society for Mass Spectrometry
- Additional Journal Information:
- Journal Volume: 33; Journal Issue: 3; Journal ID: ISSN 1044-0305
- Publisher:
- American Society for Mass Spectrometry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 59 BASIC BIOLOGICAL SCIENCES; biological databases; energy; ions; mathematical methods; molecules
Citation Formats
Aisporna, Aries, Benton, H. Paul, Chen, Andy, Derks, Rico J. E., Galano, Jean Marie, Giera, Martin, and Siuzdak, Gary. Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $\mathrm{METLIN}$. United States: N. p., 2022.
Web. doi:10.1021/jasms.1c00343.
Aisporna, Aries, Benton, H. Paul, Chen, Andy, Derks, Rico J. E., Galano, Jean Marie, Giera, Martin, & Siuzdak, Gary. Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $\mathrm{METLIN}$. United States. https://doi.org/10.1021/jasms.1c00343
Aisporna, Aries, Benton, H. Paul, Chen, Andy, Derks, Rico J. E., Galano, Jean Marie, Giera, Martin, and Siuzdak, Gary. Thu .
"Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $\mathrm{METLIN}$". United States. https://doi.org/10.1021/jasms.1c00343. https://www.osti.gov/servlets/purl/1959342.
@article{osti_1959342,
title = {Neutral Loss Mass Spectral Data Enhances Molecular Similarity Analysis in $\mathrm{METLIN}$},
author = {Aisporna, Aries and Benton, H. Paul and Chen, Andy and Derks, Rico J. E. and Galano, Jean Marie and Giera, Martin and Siuzdak, Gary},
abstractNote = {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.},
doi = {10.1021/jasms.1c00343},
journal = {Journal of the American Society for Mass Spectrometry},
number = 3,
volume = 33,
place = {United States},
year = {Thu Feb 17 00:00:00 EST 2022},
month = {Thu Feb 17 00:00:00 EST 2022}
}
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