Characterization of Electrospray Ionization Complexity in Untargeted Metabolomic Studies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F24%3A73626764" target="_blank" >RIV/61989592:15110/24:73626764 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.analchem.4c00966" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.analchem.4c00966</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.analchem.4c00966" target="_blank" >10.1021/acs.analchem.4c00966</a>
Alternative languages
Result language
angličtina
Original language name
Characterization of Electrospray Ionization Complexity in Untargeted Metabolomic Studies
Original language description
The annotation of metabolites detected in LC-MS-based untargeted metabolomics studies routinely applies accurate m/z of the intact metabolite (MS1) as well as chromatographic retention time and MS/MS data. Electrospray ionization and transfer of ions through the mass spectrometer can result in the generation of multiple "features" derived from the same metabolite with different m/z values but the same retention time. The complexity of the different charged and neutral adducts, in-source fragments, and charge states has not been previously and deeply characterized. In this paper, we report the first large-scale characterization using publicly available data sets derived from different research groups, instrument manufacturers, LC assays, sample types, and ion modes. 271 m/z differences relating to different metabolite feature pairs were reported, and 209 were annotated. The results show a wide range of different features being observed with only a core 32 m/z differences reported in >50% of the data sets investigated. There were no patterns reporting specific m/z differences that were observed in relation to ion mode, instrument manufacturer, LC assay type, and mammalian sample type, although some m/z differences were related to study group (mammal, microbe, plant) and mobile phase composition. The results provide the metabolomics community with recommendations of adducts, in-source fragments, and charge states to apply in metabolite annotation workflows.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10406 - Analytical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
ANALYTICAL CHEMISTRY
ISSN
0003-2700
e-ISSN
1520-6882
Volume of the periodical
96
Issue of the periodical within the volume
27
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
"10935 "- 10942
UT code for WoS article
001254331200001
EID of the result in the Scopus database
2-s2.0-85196965844