1998
DOI: 10.1002/(sici)1096-9888(199809)33:9<779::aid-jms722>3.0.co;2-2
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Modeling nucleobase radicals in the mass spectrometer

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Cited by 60 publications
(70 citation statements)
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“…The presence of [MH Ϫ 17] ϩ ions in the NR mass spectrum of [3 ϩ H] ϩ ions may be why the ions entering the NR event are those with a proton at the amino group that do not survive, while protonation at the oxygen atom resulted in a possible source for stable [3 ϩ H] ⅐ neutrals. By analogy with nitrogen-containing heterocyclic systems studied previously [23], and based on this experimental and theoretical work, ring-N-atom protonated species are the most likely candidates for surviving neutralization-reionization. Neutral analogues of ions 11 ([3 ϩ H] ⅐ ) and 12 ([5 ϩ H] ⅐ ) were calculated to be stable radicals (Table 6).…”
Section: Neutralization-reionization Experiments With M ϩ⅐ and [M ϩ Hmentioning
confidence: 93%
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“…The presence of [MH Ϫ 17] ϩ ions in the NR mass spectrum of [3 ϩ H] ϩ ions may be why the ions entering the NR event are those with a proton at the amino group that do not survive, while protonation at the oxygen atom resulted in a possible source for stable [3 ϩ H] ⅐ neutrals. By analogy with nitrogen-containing heterocyclic systems studied previously [23], and based on this experimental and theoretical work, ring-N-atom protonated species are the most likely candidates for surviving neutralization-reionization. Neutral analogues of ions 11 ([3 ϩ H] ⅐ ) and 12 ([5 ϩ H] ⅐ ) were calculated to be stable radicals (Table 6).…”
Section: Neutralization-reionization Experiments With M ϩ⅐ and [M ϩ Hmentioning
confidence: 93%
“…The NR mass spectra were similar to the CID mass spectra of the corresponding ions, indicating that the ions surviving neutralization-reionization retained the atom connectivity of the ions prior to the NR event. It is known [13,23,24] that neutral analogues of ammonium ions are metastable and therefore, if protonation of 3 or 5 involved the amino group, their neutralization would result in unstable neutrals. The presence of [MH Ϫ 17] ϩ ions in the NR mass spectrum of [3 ϩ H] ϩ ions may be why the ions entering the NR event are those with a proton at the amino group that do not survive, while protonation at the oxygen atom resulted in a possible source for stable [3 ϩ H] ⅐ neutrals.…”
Section: Neutralization-reionization Experiments With M ϩ⅐ and [M ϩ Hmentioning
confidence: 99%
“…Backbone dissociations occur only when the (P 1 ϩ 2H) 2ϩ ions are preheated by infrared photon absorption at higher power to deposit additional ϳ400 kJ mol Ϫ1 . The low reactivity of the radical site stems from the intrinsic stability of heterocyclic radicals when formed by collisional electron-transfer to protonated gas-phase molecules, as studied for pyridine [41], pyrimidine [42], and the nucleobases adenine [43], cytosine [44], and uracil [45,46]. With the 2,2=-bipyridine (bpy) systems, this was established experimentally by collisional electron-transfer to [bpy ϩ H] ϩ and detection of undis- …”
mentioning
confidence: 87%
“…Even though the site-specific proton affinities of the pyridine ring of the ethers are unknown, deuteron transfer to the nitrogen atom is expected to be associated with strong thermodynamic driving force. The existence of a strong thermodynamic preference for transfer to the nitrogen atom is substantiated by the calculated proton affinity of 946 kJ mol Ϫ1 for this site in 3-hydroxypyridine, whereas the value for the oxygen atom is suggested to be much lower (726 kJ mol Ϫ1 ) [44,45]. For the propoxypyridines, it may be anticipated that the proton affinity of the oxygen atom may be somewhat higher as compared to the same position in the hydroxypyridines due to the stabilization of the positive charge by the alkyl group in the oxygen protonated species.…”
Section: Discussionmentioning
confidence: 94%