title: Holistic approach based on high resolution and multiple stage mass spectrometry to investigate ergot alkaloids in cereals.
abstract: A holistic approach based on high resolution and multiple stage mass spectrometry was developed for identification of less studied or novel ergot alkaloid derivatives. Initially, the fragmentation of nine known ergot alkaloids was studied to establish a strategy for the identification of novel ergot alkaloids. Ions with m/z 223 and m/z 251 were found to be common for all ergopeptines, ergoamides and ergopeptams. Subsequently, parent scan experiments using these ions were performed to screen grain samples for the presence of possible ergot alkaloid derivatives. Besides the six most common ergot alkaloids and their corresponding epimers (for which reference standards were available), eleven other ergot alkaloid derivatives were identified following the proposed strategy.
authors.affiliation: Department of Analytical Chemistry, Faculty of Sciences, University of Granada, Campus Fuentenueva s/n, E-18071 Granada, Spain. Electronic address: narroyo@ugr.es.
authors.forename: Natalia
authors.initials: N
authors.lastname: Arroyo-Manzanares
authors.forename: Svetlana V
authors.initials: SV
authors.lastname: Malysheva
authors.forename: Julie
authors.initials: J
authors.lastname: Vanden Bussche
authors.forename: Lynn
authors.initials: L
authors.lastname: Vanhaecke
authors.forename: José
authors.initials: J
authors.lastname: Diana Di Mavungu
authors.forename: Sarah
authors.initials: S
authors.lastname: De Saeger
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D002523:Edible Grain / Q000737:chemistry*; D004876:Ergot Alkaloids / Q000032:analysis*; D015394:Molecular Structure; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D004876:Ergot Alkaloids
keywords: Ergot alkaloid identification; Fragmentation pathway; Orbitrap; Untargeted analysis