Benefits of Collision Cross Section (CCS) data obtained by UPLC-ESI-IMS-QTOF MS and GC-APGC-IMS-QTOF for small molecules identification in screening applications
comunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/33596
comunitat-uji-handle3:10234/33597
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INVESTIGACIONMetadata
Title
Benefits of Collision Cross Section (CCS) data obtained by UPLC-ESI-IMS-QTOF MS and GC-APGC-IMS-QTOF for small molecules identification in screening applicationsDate
2022Publisher
Sociedad Española de Cromatografía y Técnicas AfinesISSN
1132-1369Bibliographic citation
IZQUIERDO SANDOVAL, Daniel; SANCHO LLOPIS, Juan Vicente; PORTOLÉS NICOLAU, Tania. Benefits of Collision Cross Section (CCS) data obtained by UPLC-ESI-IMS-QTOF MS and GC-APGCIMS-QTOF for small molecules identification in screening applications. Cromatografía y técnicas afines, 2022, vol. 43, no 1, p. 3-14.Type
info:eu-repo/semantics/articlePublisher version
https://www.secyta.es/es/showjournal/982Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
The coupling ion mobility separation to high-resolution
mass spectrometry (IMS-HRMS) techniques, usually hyphenated with liquid or gas chromatography (LC/GC),
are advanced tools for wide-scope screening for a
large ... [+]
The coupling ion mobility separation to high-resolution
mass spectrometry (IMS-HRMS) techniques, usually hyphenated with liquid or gas chromatography (LC/GC),
are advanced tools for wide-scope screening for a
large number of organic contaminants and residues in
different fields of application. IMS technology provides
an additional separation based on the charge, shape,
and size of the ionized compounds facilitating the removal of matrix interferents and the separation of certain isomeric/isobaric species improving the method
selectivity. From the measured drift time (DT) the rotationally averaged collision cross-section (CCS) can be
calculated, a robust and matrix-independent parameter that permits enhancing the identification power of
compounds in screening applications.
In this work selected examples from different research projects are used to illustrate the benefits of
including ion mobility separation and CCS data in LCESI-QTOF-MS and GC-APCI-QTOF-MS screening
methodologies. First of all, it is possible to improve the
identification power of the screening strategy when
using data-independent acquisition since DT alignment of low and high energy spectra allows “removing” chromatographically co-eluants ions that mask
the compound of interest. Furthermore, the inclusion
of CCS deviation (e.g. < 2%) into the identification
criteria is an extra value to enhance the reliability in
the identification of target screening and also in the
tentative identification of suspect compounds using
CCS prediction tools. Additionally, the extensive collection of mobility data for LC and GC-amenable relevant multiclass organic pollutants generated CCS
information for different adducts and ionic species. [-]
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Cromatografía y técnicas afines, 2022, vol. 43, no 1Rights
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