title: Metabolomic approach assisted high resolution LC-ESI-MS based identification of a xenobiotic derivative of fenhexamid produced by Lactobacillus casei.
abstract: Fenhexamid is a widely used fungicide with one of the highest maximum tolerance limits approved for fruits and vegetables. The goal of this study was to examine if fenhexamid is metabolized by a nontarget organism, a Lactobacillus species (Lactobacillus casei Shirota), a probiotic strain of the human gastrointestinal tract. The assignment of bacterial derivatives of the xenobiotic fenhexamid was substantially facilitated by a metabolomic software based approach optimized for the extraction of molecular features of chlorine-containing compounds from liquid chromatography-electrospray ionization-quadrupole time-of-flight mass spectrometry data with an untargeted compound search algorithm. After validating the software with a set of seventeen chlorinated pesticides and manually verifying the result lists, eleven molecular features out of 4363 turned out to be bacterial derivatives of fenhexamid, revealing the O-glycosyl derivative as the most abundant one that arose from the fermentation medium of Lactobacillus casei Shirota in the presence of 100 μg/mL fenhexamid.
authors: Department of Applied Chemistry, Faculty of Food Science, Corvinus University of Budapest , Villányi út 29-43, H-1118, Budapest, Hungary.
authors: József
authors: J
authors: Lénárt
authors: Erika
authors: E
authors: Bujna
authors: Béla
authors: B
authors: Kovács
authors: Eszter
authors: E
authors: Békefi
authors: Leonóra
authors: L
authors: Száraz
authors: Mihály
authors: M
authors: Dernovics
mesh_terms: D000577:Amides / Q000737:chemistry* / Q000378:metabolism; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D005659:Fungicides, Industrial / Q000737:chemistry / Q000378:metabolism; D007780:Lacticaseibacillus casei / Q000737:chemistry* / Q000378:metabolism*; D055432:Metabolomics / Q000379:methods*; D015394:Molecular Structure; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D015262:Xenobiotics / Q000737:chemistry* / Q000378:metabolism
chemical_list: D000577:Amides; D005659:Fungicides, Industrial; D015262:Xenobiotics; C451426:N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide