A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water

Among natural freshwater pollutants, cyanotoxins, mycotoxins, and phytotoxins are the most important and less studied. Their identification in surface water is challenging especially cause of the lack of standards and established analytical parameters. Most target methods focus one or a single group...

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Detalles Bibliográficos
Autores: Picardo, Massimo, Núñez, Óscar, Farré, Marinella
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/236969
Acceso en línea:http://hdl.handle.net/10261/236969
Access Level:acceso abierto
Palabra clave:AIF
DIA
HPLC-HRMS/MS
QExactive Orbitrap
Tentative identification
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spelling A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface waterPicardo, MassimoNúñez, ÓscarFarré, MarinellaAIFDIAHPLC-HRMS/MSQExactive OrbitrapTentative identificationAmong natural freshwater pollutants, cyanotoxins, mycotoxins, and phytotoxins are the most important and less studied. Their identification in surface water is challenging especially cause of the lack of standards and established analytical parameters. Most target methods focus one or a single group of compounds with similar characteristics. Here we present an AIF fast method for the tentative identification of natural toxins in water. Respect to the previous method [1], it offers higher performances for the acquisition of unknown compounds at low levels for higher number of analytes. The key aspects of the method are: • The qualitative screening DIA-AIF workflow using Q Exactive Orbitrap. Both targeted and suspect screening bases have been combined with online databases and suspect list to retrieve candidates as suspect natural toxins and their metabolites or degradation products. • The in-silico analysis of mass spectrums allowed a fast structural characterization. • The workflow has been finally applied to real samples coming from the Czech Republic, Italy, and Spain allowing the determination of 17 suspect natural toxins, 4 of them confirmed. None toxin passed the limit of 1 µg/L taken from the legislation applied for microcystin LR and arbitrarily extended to all toxins.This project has received funding from the European Union's Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement No. 722493 (NaToxAq); and by the Generalitat de Catalunya (Consolidated Research Group “2017 SGR 1404 - Water and Soil Quality Unit”). We also want to thank the Recetox colleagues Petra Laboha, Eliska Sychrova and Barbara Kubíčková for the sampling, logistics and supply of the water samples from Czech Republic.Peer reviewedElsevierEuropean CommissionFarrè, Marinella [0000-0001-8391-6257]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202120212021info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/236969reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/722493https://doi.org/10.1016/j.mex.2021.101286Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2369692026-05-22T06:33:51Z
dc.title.none.fl_str_mv A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
title A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
spellingShingle A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
Picardo, Massimo
AIF
DIA
HPLC-HRMS/MS
QExactive Orbitrap
Tentative identification
title_short A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
title_full A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
title_fullStr A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
title_full_unstemmed A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
title_sort A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water
dc.creator.none.fl_str_mv Picardo, Massimo
Núñez, Óscar
Farré, Marinella
author Picardo, Massimo
author_facet Picardo, Massimo
Núñez, Óscar
Farré, Marinella
author_role author
author2 Núñez, Óscar
Farré, Marinella
author2_role author
author
dc.contributor.none.fl_str_mv European Commission
Farrè, Marinella [0000-0001-8391-6257]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv AIF
DIA
HPLC-HRMS/MS
QExactive Orbitrap
Tentative identification
topic AIF
DIA
HPLC-HRMS/MS
QExactive Orbitrap
Tentative identification
description Among natural freshwater pollutants, cyanotoxins, mycotoxins, and phytotoxins are the most important and less studied. Their identification in surface water is challenging especially cause of the lack of standards and established analytical parameters. Most target methods focus one or a single group of compounds with similar characteristics. Here we present an AIF fast method for the tentative identification of natural toxins in water. Respect to the previous method [1], it offers higher performances for the acquisition of unknown compounds at low levels for higher number of analytes. The key aspects of the method are: • The qualitative screening DIA-AIF workflow using Q Exactive Orbitrap. Both targeted and suspect screening bases have been combined with online databases and suspect list to retrieve candidates as suspect natural toxins and their metabolites or degradation products. • The in-silico analysis of mass spectrums allowed a fast structural characterization. • The workflow has been finally applied to real samples coming from the Czech Republic, Italy, and Spain allowing the determination of 17 suspect natural toxins, 4 of them confirmed. None toxin passed the limit of 1 µg/L taken from the legislation applied for microcystin LR and arbitrarily extended to all toxins.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021
2021
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/236969
url http://hdl.handle.net/10261/236969
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/722493
https://doi.org/10.1016/j.mex.2021.101286
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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