RF-driven ion–ion long-range interaction in a new open cylindrical ICR cell

Kanawati, Basem; Wanczek, K.P.

doi:10.1016/j.ijms.2008.04.025

Cited by 8 publications

(7 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The ion excitation for detection was performed in broad‐band mode (frequency sweep radial ion excitation). Simulations of ion trajectories inside ICR cells in both thermal motion and also during radial excitation are well known and are given in the literature 27–29…”

Section: Methodsmentioning

confidence: 99%

“…Simulations of ion trajectories inside ICR cells in both thermal motion and also during radial excitation are well known and are given in the literature. [27][28][29] The base pressure in the ICR vacuum chamber was 5 Â 10 À10 mbar and in the quadrupole region 3 Â 10 À6 mbar. High pressure in the quadrupole region is necessary to linearize the ions in the radial plane along the central axis of the quadrupole and decelerate the radial components of the ion kinetic energy.…”

Section: Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Mass spectrometric stereoisomeric differentiation between α‐ and β‐ascorbic acid 2‐O‐glucosides. Experimental and density functional theory study

Kanawati¹,

Paul²,

Herrmann³

et al. 2011

Rapid Comm Mass Spectrometry

Self Cite

View full text Add to dashboard Cite

L-Ascorbic acid and two distinct anomers, namely the α-D-glucopyranosyl and β-D-glucopyranosyl-(1→2)-L-ascorbic acid (stereoisomers), were studied within the scope of collision-induced dissociation (CID) experiments, performed by linear ion acceleration and collision with argon atoms inside a hexapole quadrupole hexapole ion beam guide, which is coupled to an ion cyclotron resonance (ICR) cell with a 12 Tesla magnet for high-resolution measurements. Loss of C(2)H(4)O(2) neutral from the [M-H](-) anion of L-ascorbic acid was observed. Density functional theory (DFT) calculations on the 6-311+G(2d,p)//6-31+G(d) level of theory reveal a new concerted mechanism for an intramolecular gas-phase rearrangement, through which the observed ejected neutral C(2)H(4)O(2) can take place. A similar rearrangement also occurs in the case of α- and β-D-glucopyranosyl-(1→2)-L-ascorbic acid. For the α isomer, only homolytic glycoside fragmentation was observed. For the β isomer, both homolytic and heterolytic glycoside cleavages were possible. The mechanisms behind all observed fragmentation pathways were fully understood by the implementation of accurate DFT calculations. Stereoisomeric differentiation between α and β isomers of the L-ascorbic acid-2-O-glucoside could be revealed by tandem mass spectrometry (MS/MS) experiments and were explained theoretically.

show abstract

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Mass spectrometric stereoisomeric differentiation between α‐ and β‐ascorbic acid 2‐O‐glucosides. Experimental and density functional theory study

Kanawati¹,

Paul²,

Herrmann³

et al. 2011

Rapid Comm Mass Spectrometry

Self Cite

View full text Add to dashboard Cite

show abstract

“…Simulations of ion trajectories inside ICR cells in both thermal motion and during radial excitation have been reported. [29][30][31] The base pressure in the ICR vacuum chamber was 5 Â 10 À10 mbar and in the quadrupole region 3 Â 10 À6 mbar.…”

Section: Methodsmentioning

confidence: 99%

“…For detection, the ion excitation was performed in broad band mode (frequency sweep radial ion excitation). Simulations of ion trajectories inside ICR cells in both thermal motion and during radial excitation have been reported 29–31…”

Section: Methodsmentioning

confidence: 99%

Exploring rearrangements along the fragmentation of glutaric acid negative ion: a combined experimental and theoretical study

Kanawati

Schmitt‐Kopplin

2010

Rapid Comm Mass Spectrometry

Self Cite

View full text Add to dashboard Cite

Glutaric acid, a common short-chain aliphatic dicarboxylic acid, was investigated in the negative ion mode by subjecting its [M-H](-) ion to collision-induced dissociation (CID) experiments in an infinity ion cyclotron resonance (ICR) cell coupled to a hexapole-quadrupole-hexapole ion guide. A 12 Tesla magnet was used for high-resolution measurements. Two distinctive main pathways were observed in the MS/MS spectrum. The fragmentation pathways were also thoroughly investigated in a density functional theory (DFT) study involving a B3LYP/6-311+G(2d,p)//B3LYP/6-311+G(d,p) level of theory. Elimination of CO(2) from the [M-H](-) ion of the dicarboxylic acid takes place in a concerted mechanism, by which a 1,5 proton shift occurs from the intact carboxyl group to the methylene moiety located in the alpha position relative to the deprotonated carboxyl group. This concerted mechanism stabilizes the terminal negative charge and deprotonates the second carboxylic acid group. Water elimination from the [M-H](-) ion does not take place by means of a simple proton removal from the alpha methylene group - and OH(-) release from the carboxylate group to abstract an additional alpha proton thus leading to the formation of a deprotonated ketene anion. In the case of this dicarboxylic acid, a new mechanism was found for water elimination, which differs from that known for aliphatic monocarboxylic acids. An intramolecular interaction between the deprotonated and the intact carboxyl groups plays a key role in making a new energetically favourable mechanism. The DFT study also reveals that a combined loss of CO2 and H2O in the form of H2CO3 is possible.

show abstract

“…All ion excitations were performed in broad band mode (frequency sweep radial ion excitation). Simulations of ion trajectories inside ICR cells in both thermal motion and also during radial excitation are well known and given in the literature [35][36][37].…”

Section: Methodsmentioning

confidence: 99%

Exploring rearrangements along the fragmentation pathways of diuron anion: A combined experimental and computational investigation

Kanawati

Harir

Schmitt‐Kopplin

2009

International Journal of Mass Spectrometry

Self Cite

View full text Add to dashboard Cite

RF-driven ion–ion long-range interaction in a new open cylindrical ICR cell

Cited by 8 publications

References 19 publications

Mass spectrometric stereoisomeric differentiation between α‐ and β‐ascorbic acid 2‐O‐glucosides. Experimental and density functional theory study

Mass spectrometric stereoisomeric differentiation between α‐ and β‐ascorbic acid 2‐O‐glucosides. Experimental and density functional theory study

Exploring rearrangements along the fragmentation of glutaric acid negative ion: a combined experimental and theoretical study

Exploring rearrangements along the fragmentation pathways of diuron anion: A combined experimental and computational investigation

Contact Info

Product

Resources

About