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Mass Defect (mass + defect)

Distribution by Scientific Domains

Chemistry	80%

Selected Abstracts

Extracting metabolite ions out of a matrix background by combined mass defect, neutral loss and isotope filtration

RAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 2 2009
Filip Cuyckens
Mass defect, neutral loss and isotope filtration techniques were applied to electrospray ionization mass spectrometry (ESI-MS) data obtained for in vivo and in vitro samples of drug metabolism studies. A combination of these post-acquisition processing techniques was shown to be more powerful than the use of one of these tools alone for the detection in complex matrices of metabolites of candidate drugs with a characteristic isotope pattern (e.g. containing bromine, chlorine, or a high proportion of radiolabeled drug (12C/14C)) or characteristic neutral losses. In combination with ,all-in-one' data acquisition this methodology is able to perform software-driven constant neutral loss scanning for an unlimited number of mass differences at any time after analysis. Highly selective MS chromatograms were obtained with excellent correlation with their corresponding radiochromatograms. Copyright © 2009 John Wiley & Sons, Ltd. [source]

,Mass defect' tags for biomolecular mass spectrometry

JOURNAL OF MASS SPECTROMETRY (INCORP BIOLOGICAL MASS SPECTROMETRY), Issue 8 2003
Michael P. Hall
Abstract We present a new class of ,mass defect' tags with utility in biomolecular mass spectrometry. These tags, incorporating element(s) with atomic numbers between 17 (Cl) and 77 (Ir), have a substantially different nuclear binding energy (mass defect) from the elements common to biomolecules. This mass defect yields a readily resolvable mass difference between tagged and untagged species in high-resolution mass spectrometers. We present the use of a subset of these tags in a new protein sequencing application. This sequencing technique has advantages over existing mass spectral protein identification methodologies: intact proteins are quickly sequenced and unambiguously identified using only an inexpensive, robust mass spectrometer. We discuss the potential broader utility of these tags for the sequencing of other biomolecules, differential display applications and combinatorial methods. Copyright © 2003 John Wiley & Sons, Ltd. [source]

Improved detection of reactive metabolites with a bromine-containing glutathione analog using mass defect and isotope pattern matching

RAPID COMMUNICATIONS IN MASS SPECTROMETRY, Issue 9 2010
André LeBlanc
Drug bioactivation leading to the formation of reactive species capable of covalent binding to proteins represents an important cause of drug-induced toxicity. Reactive metabolite detection using invitro microsomal incubations is a crucial step in assessing potential toxicity of pharmaceutical compounds. The most common method for screening the formation of these unstable, electrophilic species is by trapping them with glutathione (GSH) followed by liquid chromatography/mass spectrometry (LC/MS) analysis. The present work describes the use of a brominated analog of glutathione, N -(2-bromocarbobenzyloxy)-GSH (GSH-Br), for the invitro screening of reactive metabolites by LC/MS. This novel trapping agent was tested with four drug compounds known to form reactive metabolites, acetaminophen, fipexide, trimethoprim and clozapine. Invitro rat microsomal incubations were performed with GSH and GSH-Br for each drug with subsequent analysis by liquid chromatography/high-resolution mass spectrometry on an electrospray time-of-flight (ESI-TOF) instrument. A generic LC/MS method was used for data acquisition, followed by drug-specific processing of accurate mass data based on mass defect filtering and isotope pattern matching. GSH and GSH-Br incubations were compared to control samples using differential analysis (Mass Profiler) software to identify adducts formed via the formation of reactive metabolites. In all four cases, GSH-Br yielded improved results, with a decreased false positive rate, increased sensitivity and new adducts being identified in contrast to GSH alone. The combination of using this novel trapping agent with powerful processing routines for filtering accurate mass data and differential analysis represents a very reliable method for the identification of reactive metabolites formed in microsomal incubations. Copyright © 2010 John Wiley & Sons, Ltd. [source]

Extracting metabolite ions out of a matrix background by combined mass defect, neutral loss and isotope filtration

Computer simulation study on propagation of nonlinear waves through heavily defective crystals

PHYSICA STATUS SOLIDI (C) - CURRENT TOPICS IN SOLID STATE PHYSICS, Issue 11 2004
Y. Hiki
Abstract A molecular dynamics computer simulation has been performed for a monatomic, anharmonic, and two-dimensional hexagonal crystal. Central forces between the nearest neighbor atoms and anharmonic forces up to the third order are considered. Pulse displacements are applied to the line of atoms at the left end of a rectangular model crystal, in the right half of which a number of light or heavy mass defects are randomly placed. Phonons or solitons propagating in the crystal and scattered by the defects are observed. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]