A predictive science approach to aid understanding of electrospray ionisation tandem mass spectrometric fragmentation pathways of small molecules using density functional calculations

2013 ◽  
Vol 27 (9) ◽  
pp. 964-970 ◽  
Author(s):  
Angelika Galezowska ◽  
Mark W. Harrison ◽  
Julie M. Herniman ◽  
Chris-Kriton Skylaris ◽  
G. John Langley
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Tandem Mass ◽  
Fragmentation Pathways ◽  
Electrospray Ionisation ◽  
Science Approach ◽  
Tandem Mass Spectrometric ◽  
Mass Spectrometric Fragmentation

Electrospray ionisation tandem mass spectrometric investigation of phenylpropanoids and secoiridoids from solid olive residue

2006 ◽  
Vol 20 (13) ◽  
pp. 2013-2022 ◽  
Author(s):  
Marzia Innocenti ◽  
Giancarlo la Marca ◽  
Sabrina Malvagia ◽  
Catia Giaccherini ◽  
Franco Francesco Vincieri ◽  
...  
Keyword(s):  
Mass Spectrometric ◽  
Tandem Mass ◽  
Spectrometric Investigation ◽  
Mass Spectrometric Investigation ◽  
Electrospray Ionisation ◽  
Tandem Mass Spectrometric ◽  
Olive Residue

Formation of Organometallic Species, [M – H]+ Ions and Radical Cations upon Mass Spectrometric Fragmentation of Mercury–Crown Ether Complexes

2009 ◽  
Vol 15 (4) ◽  
pp. 479-486 ◽  
Author(s):  
Rafał Frański ◽  
Błażej Gierczyk
Keyword(s):  
Mass Spectrometry ◽  
Crown Ether ◽  
Radical Cations ◽  
Mass Spectrometric ◽  
Tandem Mass ◽  
Fragmentation Pathways ◽  
Factors Influencing ◽  
Crown Ether Complexes ◽  
Mass Spectrometric Fragmentation ◽  
Ether Molecule

Mass spectrometric fragmentation pathways of [M + HgClO4]+ (M – crown ether molecule), determined by tandem mass spectrometry experiments, are discussed in detail. The decomposition of [M + HgClO4]+ proceeds along three fragmentation pathways: formation of [M – H]+ ions, formation of organometallic species, namely [M – H + Hg]+ ions, and formation of radical cations [M]+•. The factors influencing these processes, namely crown ether cavities and the presence of electron withdrawing/electron donor groups, have been discussed.

Sign in / Sign up

Export Citation Format

Share Document