title: UPLC/MS(E); a new approach for generating molecular fragment information for biomarker structure elucidation.
abstract: A new approach to obtain fragmentation information in liquid chromatography/mass spectrometry (LC/MS) studies of small molecules in complex mixtures is presented using simultaneous acquisition of exact mass at high and low collision energy, MS(E). LC/MS-TOF and LC/MS/MS-TOF are powerful tools for the analysis of complex mixtures, especially those for biological fluids allowing the elucidation of elemental composition and fragmentation information. In this example the composition of rat urine was studied using this new approach, allowing the structures of several endogenous components to be confirmed in one analytical run by the simultaneous acquisition of exact mass precursor and fragment ion data. The spectral data obtained using this new approach are comparable to those obtained by conventional LC/MS/MS as exemplified by the identification of endogenous metabolites present in rat urine.
authors.affiliation: Biological Chemistry, Biomedical Sciences Division, Faculty of Natural Sciences, Sir Alexander Fleming Building, Imperial College, London SW7 2AZ, UK. r.plumb@ic.ac.uk
authors.forename: Robert S
authors.initials: RS
authors.lastname: Plumb
authors.forename: Kelly A
authors.initials: KA
authors.lastname: Johnson
authors.forename: Paul
authors.initials: P
authors.lastname: Rainville
authors.forename: Brian W
authors.initials: BW
authors.lastname: Smith
authors.forename: Ian D
authors.initials: ID
authors.lastname: Wilson
authors.forename: Jose M
authors.initials: JM
authors.lastname: Castro-Perez
authors.forename: Jeremy K
authors.initials: JK
authors.lastname: Nicholson
mesh_terms: D000818:Animals; D015415:Biomarkers / Q000737:chemistry* / Q000652:urine; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D008297:Male; D013058:Mass Spectrometry / Q000379:methods*; D015394:Molecular Structure; D051381:Rats; D011924:Rats, Zucker; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization / Q000379:methods; D053719:Tandem Mass Spectrometry / Q000379:methods
chemical_list: D015415:Biomarkers