title: The selective determination of sulfates, sulfonates and phosphates in urine by CE-MS.
abstract: Metabolite identification and metabolite profiling are of major importance in the pharmaceutical and clinical context. However, highly polar and ionic substances are rarely included as analytical tools are missing. In this study, we present a new method for the determination of urinary sulfates, sulfonates, phosphates and other anions of strong acids. The method comprises a CE separation using an acidic BGE (pH<or=2) and anodic detection by MS via negative ESI. In this way, only sulfates and sulfonates are detected in the first part of the electropherogram, followed by phosphates and potentially highly acidic carboxylates. The selectivity for sulfur-containing species is proved using extracted ion electropherograms based on certain isotopic ratios. Ethyl sulfate can be determined by this method and, thus, CE-MS can be used for determination of this alcohol consumption marker. An SPE method was developed for the extraction of ethyl sulfate and other organic anions. Several additional compounds can be identified based on the accurate mass determined by the TOF MS in conjunction with databases. However, numerous detected compounds have not been reported in urinary metabolite databases so far. Thus, it is demonstrated that the presented method is complementary to the existing methods for metabolite characterization in urine.
authors.affiliation: Department of Chemistry, Aalen University, Aalen, Germany.
authors.forename: Svenja-Catharina
authors.initials: SC
authors.lastname: Bunz
authors.affiliation: Institute of Legal Medicine, University Medical Center, Freiburg, Germany.
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Weinmann
authors.affiliation: Department of Chemistry, Aalen University, Aalen, Germany.
authors.forename: Christian
authors.initials: C
authors.lastname: Neusüß
mesh_terms: D000476:Alkanesulfonates / Q000652:urine*; D002247:Carbon Isotopes; D019075:Electrophoresis, Capillary / Q000379:methods*; D005561:Formates / Q000737:chemistry; D006801:Humans; D010710:Phosphates / Q000652:urine*; D052616:Solid Phase Extraction; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D013431:Sulfates / Q000652:urine*
chemical_list: D000476:Alkanesulfonates; D002247:Carbon Isotopes; D005561:Formates; D010710:Phosphates; D013431:Sulfates; C030544:formic acid