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 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.
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Elsevier
2021
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Subjects: | AIF, DIA, HPLC-HRMS/MS, QExactive Orbitrap, Tentative identification, |
Online Access: | http://hdl.handle.net/10261/236969 http://dx.doi.org/10.13039/501100000780 |
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dig-idaea-es-10261-2369692021-06-14T09:13:04Z A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water Picardo, Massimo Núñez, Óscar Farré, Marinella European Commission Farrè, Marinella [0000-0001-8391-6257] AIF DIA HPLC-HRMS/MS QExactive Orbitrap Tentative identification 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. 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 reviewed 2021-04-07T07:48:12Z 2021-04-07T07:48:12Z 2021 artículo http://purl.org/coar/resource_type/c_6501 MethodsX 8: 101286 (2021) http://hdl.handle.net/10261/236969 10.1016/j.mex.2021.101286 http://dx.doi.org/10.13039/501100000780 en #PLACEHOLDER_PARENT_METADATA_VALUE# info:eu-repo/grantAgreement/EC/H2020/722493 Publisher's version https://doi.org/10.1016/j.mex.2021.101286 Sí open Elsevier |
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AIF DIA HPLC-HRMS/MS QExactive Orbitrap Tentative identification AIF DIA HPLC-HRMS/MS QExactive Orbitrap Tentative identification |
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AIF DIA HPLC-HRMS/MS QExactive Orbitrap Tentative identification AIF DIA HPLC-HRMS/MS QExactive Orbitrap Tentative identification Picardo, Massimo Núñez, Óscar Farré, Marinella A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water |
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. |
author2 |
European Commission |
author_facet |
European Commission Picardo, Massimo Núñez, Óscar Farré, Marinella |
format |
artículo |
topic_facet |
AIF DIA HPLC-HRMS/MS QExactive Orbitrap Tentative identification |
author |
Picardo, Massimo Núñez, Óscar Farré, Marinella |
author_sort |
Picardo, Massimo |
title |
A data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water |
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 |
data independent acquisition all ion fragmentation mode tool for the suspect screening of natural toxins in surface water |
publisher |
Elsevier |
publishDate |
2021 |
url |
http://hdl.handle.net/10261/236969 http://dx.doi.org/10.13039/501100000780 |
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