Expanded coverage of non-targeted LC-HRMS using atmospheric pressure chemical ionization: a case study with ENTACT mixtures.
Atmospheric pressure chemical ionization (APCI)
EPA’s Non-Targeted Analysis Collaborative Trial (ENTACT)
Electrospray ionization (ESI)
High-resolution mass spectrometry (HRMS)
Non-targeted analysis (NTA)
Journal
Analytical and bioanalytical chemistry
ISSN: 1618-2650
Titre abrégé: Anal Bioanal Chem
Pays: Germany
ID NLM: 101134327
Informations de publication
Date de publication:
Aug 2020
Aug 2020
Historique:
received:
02
02
2020
accepted:
15
05
2020
revised:
06
05
2020
pubmed:
5
6
2020
medline:
5
6
2020
entrez:
5
6
2020
Statut:
ppublish
Résumé
Non-targeted analysis (NTA) is a rapidly evolving analytical technique with numerous opportunities to improve and expand instrumental and data analysis methods. In this work, NTA was performed on eight synthetic mixtures containing 1264 unique chemical substances from the U.S. Environmental Protection Agency's Non-Targeted Analysis Collaborative Trial (ENTACT). These mixtures were analyzed by atmospheric pressure chemical ionization (APCI) and electrospray ionization (ESI) using both positive and negative polarities for a total of four modes. Out of the 1264 ENTACT chemical substances, 1116 were detected in at least one ionization mode, 185 chemicals were detected using all four ionization modes, whereas 148 were not detected. Forty-four chemicals were detected only by APCI, and 181 were detected only by ESI. Molecular descriptors and physicochemical properties were used to assess which ionization type was preferred for a given compound. One ToxPrint substructure (naphthalene group) was found to be enriched in compounds only detected using APCI, and eight ToxPrints (e.g., several alcohol moieties) were enriched in compounds only detected using ESI. Examination of physicochemical parameters for ENTACT chemicals suggests that those with higher aqueous solubility preferentially ionized by ESI-. While ESI typically detects a larger number of compounds, APCI offers chromatograms with less background, fewer co-elutions, and additional chemical space coverage, suggesting both should be considered for broader coverage in future NTA research. Graphical abstract.
Identifiants
pubmed: 32494915
doi: 10.1007/s00216-020-02716-3
pii: 10.1007/s00216-020-02716-3
pmc: PMC7477815
mid: NIHMS1621640
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
4931-4939Subventions
Organisme : Intramural EPA
ID : EPA999999
Pays : United States
Organisme : Luxembourg National Research Fund
ID : A18/BM/12341006
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