Identification of Novel Microcystins Using High-Resolution MS and MSn with Python Code.
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| Title: | Identification of Novel Microcystins Using High-Resolution MS and MSn with Python Code. |
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| Authors: | Baliu-Rodriguez D; Department of Chemistry and Biochemistry, University of Toledo, Toledo, Ohio 43606, United States., Peraino NJ; Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States., Premathilaka SH; Department of Chemistry and Biochemistry, University of Toledo, Toledo, Ohio 43606, United States., Birbeck JA; Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States., Baliu-Rodriguez T; Department of Geography, Ohio State University, Columbus, Ohio 43210, United States., Westrick JA; Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States., Isailovic D; Department of Chemistry and Biochemistry, University of Toledo, Toledo, Ohio 43606, United States. |
| Source: | Environmental science & technology [Environ Sci Technol] 2022 Feb 01; Vol. 56 (3), pp. 1652-1663. Date of Electronic Publication: 2022 Jan 12. |
| Publication Type: | Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S. |
| Language: | English |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 0213155 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5851 (Electronic) Linking ISSN: 0013936X NLM ISO Abbreviation: Environ Sci Technol Subsets: MEDLINE |
| Imprint Name(s): | Publication: Washington DC : American Chemical Society Original Publication: Easton, Pa. : American Chemical Society, c1967- |
| MeSH Terms: | Microcystins*/analysis , Tandem Mass Spectrometry*, Chromatography, Liquid ; Fresh Water ; Harmful Algal Bloom |
| Abstract: | Cyanotoxins called microcystins (MCs) are highly toxic and can be present in drinking water sources. Determining the structure of MCs is paramount because of its effect on toxicity. Though over 300 MC congeners have been discovered, many remain unidentified. Herein, a method is described for the putative identification of MCs using liquid chromatography (LC) coupled with high-resolution (HR) Orbitrap mass spectrometry (MS) and a new bottom-up sequencing strategy. Maumee River water samples were collected during a harmful algal bloom and analyzed by LC-MS with simultaneous HRMS and MS/MS. Unidentified ions with characteristic MC fragments (135 and 213 m/z) were recognized as possible novel MC congeners. An innovative workflow was developed for the putative identification of these ions. Python code was written to generate the potential structures of unidentified MCs and to assign ions after the fragmentation for structural confirmation. The workflow enabled the putative identification of eight previously reported MCs for which standards are not available and two newly discovered congeners, MC-HarR and MC-E(OMe)R. |
| Grant Information: | P30 ES020957 United States ES NIEHS NIH HHS |
| Contributed Indexing: | Keywords: MSn; Python software; high-resolution mass spectrometry; microcystins; structural identification |
| Substance Nomenclature: | 0 (Microcystins) |
| Entry Date(s): | Date Created: 20220112 Date Completed: 20220411 Latest Revision: 20260316 |
| Update Code: | 20260316 |
| PubMed Central ID: | PMC12989180 |
| DOI: | 10.1021/acs.est.1c04296 |
| PMID: | 35018784 |
| Database: | MEDLINE |
Nájsť tento článok vo Web of Science | Abstract: | Cyanotoxins called microcystins (MCs) are highly toxic and can be present in drinking water sources. Determining the structure of MCs is paramount because of its effect on toxicity. Though over 300 MC congeners have been discovered, many remain unidentified. Herein, a method is described for the putative identification of MCs using liquid chromatography (LC) coupled with high-resolution (HR) Orbitrap mass spectrometry (MS) and a new bottom-up sequencing strategy. Maumee River water samples were collected during a harmful algal bloom and analyzed by LC-MS with simultaneous HRMS and MS/MS. Unidentified ions with characteristic MC fragments (135 and 213 m/z) were recognized as possible novel MC congeners. An innovative workflow was developed for the putative identification of these ions. Python code was written to generate the potential structures of unidentified MCs and to assign ions after the fragmentation for structural confirmation. The workflow enabled the putative identification of eight previously reported MCs for which standards are not available and two newly discovered congeners, MC-HarR and MC-E(OMe)R. |
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| ISSN: | 1520-5851 |
| DOI: | 10.1021/acs.est.1c04296 |