Identification strategies for flame retardants employing time-of-flight mass spectrometric detectors along with spectral and spectra-less databases.
In the past, the preferred strategy for the identification of unknown compounds was to search in an appropriate mass spectral database for spectra obtained using either electron ionisation (GC-MS analyses) or collision-induced dissociation (LC-MS/MS analyses). Recently, an increase has been seen in the use of accurate mass instruments and spectra-less databases, based on monoisotopic accurate mass alone. In this article, we describe a systematic workflow for the screening and identification of new flame retardants. This approach utilises LC-quadrupole-time-of-flight MS and spectra-less databases based only on monoisotopic accurate mass for the identification of 'unknowns'. An in-house database was built, and the input parameters used in the data analysis process were optimised for flame retardant chemicals, so that it can be easily transferred to other laboratories. The procedure was successfully applied to dust, foam and textiles from car interiors and indoor consumer products. The developed method was demonstrated for the main new flame retardant present in Antiblaze V6 and for the three unreported reaction by-products/impurities present in the same technical mixture. Copyright © 2015 John Wiley & Sons, Ltd.
Toxicological Centre, University of Antwerp, Universiteitsplein 1, Wilrijk, 2610, Belgium.|Institute for Environmental Studies, VU University Amsterdam, de Boelelaan 1085, Amsterdam, 1081 HV, The Netherlands.
Alin C
http://orcid.org/0000-0001-9922-8336
AC
Ionas
Institute for Environmental Studies, VU University Amsterdam, de Boelelaan 1085, Amsterdam, 1081 HV, The Netherlands.
Ana
A
Ballesteros Gómez
Institute for Environmental Studies, VU University Amsterdam, de Boelelaan 1085, Amsterdam, 1081 HV, The Netherlands.
Pim E G
PE
Leonards
Toxicological Centre, University of Antwerp, Universiteitsplein 1, Wilrijk, 2610, Belgium.
Adrian
A
Covaci
flame retardants; high-resolution mass spectrometry; identification of unknowns; non-target screening; screening for halogenated analytes; time of flight