By Amadeo Rodríguez Fernández-Alba
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Additional resources for TOF-MS within food and environmental analysis
The first published results using accurate mass databases in food analysis date from 2006, in response to the growing need for HPLC–MS libraries that could detect pesticides and their degradation products. The developed database was based on Access software and contained 350 pesticides that were amenable to positive ion electrospray ionization . This database screening consisted of three parts: (1) initial screening of possible pesticides in fruit extracts (apple and orange) using accurate mass and generating an accurate mass via an automatic ionextraction routine, (2) searching the Access database manually for screening identification of a pesticide, and (3) identification of the suspected compound by accurate mass of at least one fragment ion and comparison of retention time with an actual standard.
The species that met the elemental composition were then considered for further steps. In this case, using “The Merck Index” database, a unique match with only one formula (C10H13N2OCl, chlorotoluron) was found. These characteristic fragments may retain some or all of the Cl atom(s) of the original molecule. The proposed elemental composition of each fragment ion is then investigated with respect to the structure of the suspected species proposed in the previous step. The next step in the discovery process is to search for characteristic fragment ions of the suspected species to confirm the identity proposed by the searchable database.
After the detection of possible pesticides in the samples using accurate mass and obtaining empirical formulas, the procedure was to search either in the Merck Index database or in the ChemIndex for possible structures. Soon users started to build their own databases, containing all the useful information needed for their screening methods such as accurate masses or retention time. The first published results using accurate mass databases in food analysis date from 2006, in response to the growing need for HPLC–MS libraries that could detect pesticides and their degradation products.
TOF-MS within food and environmental analysis by Amadeo Rodríguez Fernández-Alba