title: Colors for molecular masses: fusion of spectroscopy and mass spectrometry for identification of biomolecules.
abstract: We present an approach that integrates ultraviolet (UV) photofragmentation spectroscopy of cold ions with high-resolution Orbitrap mass spectrometry (MS) and uses mathematical analysis of the recorded 2D data arrays for structural identification of biomolecules. The synergy of the two orthogonal techniques makes these arrays unique fingerprints of molecular ions, enabling their reliable identifications. Using preliminary created libraries of fingerprints, the UV-MS approach was successfully applied for quantitative identification of exact isobaric molecules in their mixtures, which is one of the challenging cases for mass spectrometry. We also demonstrate how the UV and fragmentation mass spectra of unknown chemical components of a mixture can be recovered from its fingerprint even without a use of library.
authors.affiliation: †Laboratoire de Chimie Physique Moléculaire, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Kopysov
authors.affiliation: ‡Thermo Fisher Scientific, Hanna-Kunath Strasse 11, 28199 Bremen, Germany.
authors.forename: Alexander
authors.initials: A
authors.lastname: Makarov
authors.affiliation: †Laboratoire de Chimie Physique Moléculaire, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
authors.forename: Oleg V
authors.initials: OV
authors.lastname: Boyarkin
mesh_terms: D003116:Color; D013058:Mass Spectrometry; D008970:Molecular Weight; D010455:Peptides / Q000032:analysis*; D004364:Pharmaceutical Preparations / Q000032:analysis*; D013056:Spectrophotometry, Ultraviolet
chemical_list: D010455:Peptides; D004364:Pharmaceutical Preparations