title: Tackling saponin diversity in marine animals by mass spectrometry: data acquisition and integration.
abstract: Saponin analysis by mass spectrometry methods is nowadays progressively supplementing other analytical methods such as nuclear magnetic resonance (NMR). Indeed, saponin extracts from plant or marine animals are often constituted by a complex mixture of (slightly) different saponin molecules that requires extensive purification and separation steps to meet the requirement for NMR spectroscopy measurements. Based on its intrinsic features, mass spectrometry represents an inescapable tool to access the structures of saponins within extracts by using LC-MS, MALDI-MS, and tandem mass spectrometry experiments. The combination of different MS methods nowadays allows for a nice description of saponin structures, without extensive purification. However, the structural characterization process is based on low kinetic energy CID which cannot afford a total structure elucidation as far as stereochemistry is concerned. Moreover, the structural difference between saponins in a same extract is often so small that coelution upon LC-MS analysis is unavoidable, rendering the isomeric distinction and characterization by CID challenging or impossible. In the present paper, we introduce ion mobility in combination with liquid chromatography to better tackle the structural complexity of saponin congeners. When analyzing saponin extracts with MS-based methods, handling the data remains problematic for the comprehensive report of the results, but also for their efficient comparison. We here introduce an original schematic representation using sector diagrams that are constructed from mass spectrometry data. We strongly believe that the proposed data integration could be useful for data interpretation since it allows for a direct and fast comparison, both in terms of composition and relative proportion of the saponin contents in different extracts. Graphical Abstract A combination of state-of-the-art mass spectrometry methods, including ion mobility spectroscopy, is developed to afford a complete description of the saponin molecules in natural extracts.
authors.affiliation: Organic Synthesis and Mass Spectrometry Lab, Interdisciplinary Center for Mass Spectrometry, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Corentin
authors.initials: C
authors.lastname: Decroo
authors.affiliation: Organic Synthesis and Mass Spectrometry Lab, Interdisciplinary Center for Mass Spectrometry, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Emmanuel
authors.initials: E
authors.lastname: Colson
authors.affiliation: Organic Synthesis and Mass Spectrometry Lab, Interdisciplinary Center for Mass Spectrometry, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Marie
authors.initials: M
authors.lastname: Demeyer
authors.affiliation: Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, Research Institute for Science and Engineering of Materials, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Vincent
authors.initials: V
authors.lastname: Lemaur
authors.affiliation: Biology of Marine Organisms and Biomimetics, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Caulier
authors.affiliation: Biology of Marine Organisms and Biomimetics, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Igor
authors.initials: I
authors.lastname: Eeckhaut
authors.affiliation: Laboratory for Chemistry of Novel Materials, Center of Innovation and Research in Materials and Polymers, Research Institute for Science and Engineering of Materials, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium.
authors.forename: Jérôme
authors.initials: J
authors.lastname: Cornil
authors.affiliation: Biology of Marine Organisms and Biomimetics, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium. Patrick.Flammang@umons.ac.be.
authors.forename: Patrick
authors.initials: P
authors.lastname: Flammang
authors.affiliation: Organic Synthesis and Mass Spectrometry Lab, Interdisciplinary Center for Mass Spectrometry, Research Institute for Biosciences, University of Mons-UMONS, 23 Place du Parc, 7000, Mons, Belgium. Pascal.Gerbaux@umons.ac.be.
authors.forename: Pascal
authors.initials: P
authors.lastname: Gerbaux
mesh_terms: D000818:Animals; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D004447:Echinodermata / Q000737:chemistry*; D008958:Models, Molecular; D012503:Saponins / Q000032:analysis*; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / Q000379:methods; D013237:Stereoisomerism; D053719:Tandem Mass Spectrometry / Q000379:methods
chemical_list: D012503:Saponins
keywords: Echinoderms; Ion mobility; LC-MS; MALDI-ToF; Mass spectrometry; Natural products; Sea cucumbers; Triterpene glycosides