Assigning Structures to Ions in Mass Spectrometry

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John L. Holmes (University of Ottawa, Ontario, Canada) Christiane Aubry (University of Ottawa, Ontario, Canada)

Assigning Structures to Ions in Mass Spectrometry

John L. Holmes (University of Ottawa, Ontario, Canada), Christiane Aubry (University of Ottawa, Ontario, Canada), Paul M. Mayer (University of Ottawa, Ontario, Canada)

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English

CRC Press
30 June 2020

Spectrum analysis, spectrochemistry, mass spectrometry; Physical chemistry

Summarizing our present knowledge of the structures and chemistry of small organic cations in the gas phase, Assigning Structures to Ions in Mass Spectrometry presents the methods necessary for determining gas-phase ion structures. It is a comprehensive resource of background material that is essential for the interpretation and understanding of organic mass spectra.

Following a historical introduction of chief discoveries, the book surveys current experimental methods for ion production and separation as well as those designed to reveal qualitative and quantitative aspects of gas-phase ions. It also examines the computational chemistry and theoretical calculations that provide complementary thermochemical, structural, and mechanistic information. Five selected case studies illustrate specific challenges associated with ion structure assignment and thermochemical problems. The last major section of the book contains the data for describing or identifying all ions containing C alone and C with H, O, N, S, P, halogens, and small organic cations.

Presenting material written by leading researchers in the field, Assigning Structures to Ions in Mass Spectrometry underscores the importance of understanding the behavior of small organic ions and gas-phase ion chemistry for making new ion structure assignments

By: John L. Holmes (University of Ottawa Ontario Canada), Christiane Aubry (University of Ottawa, Ontario, Canada), Paul M. Mayer (University of Ottawa, Ontario, Canada)
Imprint: CRC Press
Country of Publication: United Kingdom
Dimensions: Height: 234mm, Width: 156mm,
Weight: 453g
ISBN: 9780367577735
ISBN 10: 0367577739
Pages: 466
Publication Date: 30 June 2020
Audience: Professional and scholarly , Undergraduate
Format: Paperback
Publisher's Status: Active

PART I: THEORY AND METHODS Tools for Identifying the Structure of Gas-Phase Ions Introduction How Ions Are Generated and Separated for Analysis Thermochemistry-Its Role in Assigning Ion Structures Experiments with Mass-Selected Ions Reactivity of Ions; Another Tool for Ion Structure Determination Use of Computational Chemistry in Ion Structure Determination What and What Not to Expect from Gas-Phase Ions Introduction Identification of a New Class of Ions: Distonic Ions The McLafferty Rearrangement: A Concerted or Stepwise Process? Peptide Ion Fragmentation: The Structure of b-Type Ions The Need for Computational Chemistry: The Methylacetate Ion Story A Problem with Neutral Thermochemistry: DfH(CH3CH2OOH) Revisited Some Advice When Assigning Structures to Gas-Phase Ions References to Part 1 PART II: IONS CONTAINING C AND POLYATOMIC IONS CONTAINING ONE TO THREE C ATOMS Ion Structures Introduction Thermochemical Data Ions Containing Only Carbon Atoms Isomers/Identification References Ions Containing One Carbon Atom References Ions Containing Three Carbon Atoms Index of C1 to C3 Ion Formulae Index

John L. Holmes, Christiane Aubry, Paul M. Mayer

Reviews for Assigning Structures to Ions in Mass Spectrometry

"""There is no comparable combination of an in-depth discussion and a comprehensive compendium of thermochemical data of organic ions. … warmly recommended to all scientists who are interested and/or work in fields connected with mass spectrometry. … warmly recommended to all scientists who are interested and/or work in fields connected with mass spectrometry. … I recommend it for all who look at mass-spectral peaks— whatever m/z—with curiosity!""— Anal Bioanal Chem (2008) 390:429–431"