2010
DOI: 10.1039/c0cp00671h
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IRMPD spectroscopy of protonated S-nitrosocaptopril, a biologically active, synthetic amino acid

Abstract: S-Nitrosocaptopril, a biologically active S-nitrosothiol, is generated as protonated species and isolated in the gas phase by electrospray ionization coupled to Fourier Transform Ion Cyclotron Resonance (FT-ICR) or ion-trap mass spectrometry. The structural and IR spectroscopic characterization of protonated S-nitrosocaptopril (SNOcapH(+)) is aided by the comparative study of the parent species lacking the NO feature, namely protonated captopril. The study is accomplished by methodologies based on tandem mass … Show more

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Cited by 20 publications
(20 citation statements)
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“…9 However, a distinct treatment is required for the IR modes involving the phosphate group. As reported in previous papers about phosphates [29][30][31] , phosphorylated amino acids [32][33][34] and nucleotides 10,[35][36][37][38][39][40] , the scaling factors normally suitable for the vast majority of vibrational modes are found to be systematically too low for the stretching modes involving P-O bonds belonging to the phosphate group (as well as SO and NO bonds in other contexts [41][42][43][44][45], when compared with the experimental frequencies.…”
Section: Computational Detailsmentioning
confidence: 67%
“…9 However, a distinct treatment is required for the IR modes involving the phosphate group. As reported in previous papers about phosphates [29][30][31] , phosphorylated amino acids [32][33][34] and nucleotides 10,[35][36][37][38][39][40] , the scaling factors normally suitable for the vast majority of vibrational modes are found to be systematically too low for the stretching modes involving P-O bonds belonging to the phosphate group (as well as SO and NO bonds in other contexts [41][42][43][44][45], when compared with the experimental frequencies.…”
Section: Computational Detailsmentioning
confidence: 67%
“…As previously reported for other S-nitrosated biomolecular ions probed by CID mass spectrometry, 84,85 electron capture dissociation (ECD), 86 and IRMPD spectroscopy, 30,33,45 the fragment ion formally matches with a radical cation form of glutathione (GS +• ) endowed with a positive charge on the protonated amino group and an odd electron on sulfur.…”
Section: ■ Experimental Sectionmentioning
confidence: 71%
“…Ring fluorination of H + PEA can occur in ortho ( o F‐H + PEA), meta ( m F‐H + PEA), and para ( p F‐H + PEA) position, and all three species are considered here to determine the dependence on the fluorination site. To this end, these ions are characterized in the gas phase by infrared multiphoton dissociation (IRMPD) in the fingerprint range and dispersion‐corrected density functional theory (DFT) calculations, an approach extensively applied to protonated aromatic and biological molecules …”
Section: Introductionmentioning
confidence: 99%