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Volumn 27, Issue 21, 2013, Pages 2399-2410

Can ion mobility mass spectrometry and density functional theory help elucidate protonation sites in 'small' molecules?

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ION MOBILITY SPECTROMETERS; IONS; ISOMERS; MASS SPECTROMETERS; MOLECULAR MODELING; MOLECULES; PROTONATION;

EID: 84885224390     PISSN: 09514198     EISSN: 10970231     Source Type: Journal    
DOI: 10.1002/rcm.6700     Document Type: Article
Times cited : (54)

References (34)
  • 2
    • 85159510673 scopus 로고    scopus 로고
    • http://accelrys.com/products/databases/bioactivity/mddr.html.
  • 3
    • 63449114767 scopus 로고    scopus 로고
    • Are liquid chromatography/electrospray tandem quadrupole fragmentation ratios unequivocal confirmation criteria?
    • A. Kaufmann, P. Butcher, K. Maden, M. Widmer, K. Giles, D. Uría,. Are liquid chromatography/electrospray tandem quadrupole fragmentation ratios unequivocal confirmation criteria? Rapid Commun. Mass Spectrom. 2009, 23, 985.
    • (2009) Rapid Commun. Mass Spectrom. , vol.23 , pp. 985
    • Kaufmann, A.1    Butcher, P.2    Maden, K.3    Widmer, M.4    Giles, K.5    Uría, D.6
  • 5
    • 0033957354 scopus 로고    scopus 로고
    • On the mechanisms by which the charged droplets produced by electrospray lead to gas phase ions
    • P. Kebarle, M. Peschke,. On the mechanisms by which the charged droplets produced by electrospray lead to gas phase ions. Anal. Chim. Acta 2000, 406, 11.
    • (2000) Anal. Chim. Acta , vol.406 , pp. 11
    • Kebarle, P.1    Peschke, M.2
  • 6
    • 78651236670 scopus 로고    scopus 로고
    • Effect of mobile phase pH, aqueous-organic ratio, and buffer concentration on electrospray ionization tandem mass spectrometric fragmentation patterns: Implications in liquid chromatography/tandem mass spectrometric bioanalysis
    • J. Wang, A. Aubry, M. S. Bolgar, H. Gu, T. V. Olah, M. Arnold, M. Jemal,. Effect of mobile phase pH, aqueous-organic ratio, and buffer concentration on electrospray ionization tandem mass spectrometric fragmentation patterns: implications in liquid chromatography/tandem mass spectrometric bioanalysis. Rapid Commun. Mass Spectrom. 2010, 24, 3221.
    • (2010) Rapid Commun. Mass Spectrom. , vol.24 , pp. 3221
    • Wang, J.1    Aubry, A.2    Bolgar, M.S.3    Gu, H.4    Olah, T.V.5    Arnold, M.6    Jemal, M.7
  • 7
    • 78651253662 scopus 로고    scopus 로고
    • Electrospray tandem quadrupole fragmentation of quinolone drugs and related ions. on the reversibility of water loss from protonated molecules
    • P. Neta, B. Godugu, Y. Liang, Y. Simõn-Manso, X. Yang, S. E. Stein,. Electrospray tandem quadrupole fragmentation of quinolone drugs and related ions. On the reversibility of water loss from protonated molecules. Rapid Commun. Mass Spectrom. 2010, 24, 3271.
    • (2010) Rapid Commun. Mass Spectrom. , vol.24 , pp. 3271
    • Neta, P.1    Godugu, B.2    Liang, Y.3    Simõn-Manso, Y.4    Yang, X.5    Stein, S.E.6
  • 9
    • 70349776354 scopus 로고    scopus 로고
    • Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase
    • S. Beuck, T. Schwabe, S. Grimme, N. Schlörer, M. Kamber, W. Schänzer, M. Thevis,. Unusual mass spectrometric dissociation pathway of protonated isoquinoline-3-carboxamides due to multiple reversible water adduct formation in the gas phase. J. Am. Chem. Soc. 2009, 20, 2034.
    • (2009) J. Am. Chem. Soc. , vol.20 , pp. 2034
    • Beuck, S.1    Schwabe, T.2    Grimme, S.3    Schlörer, N.4    Kamber, M.5    Schänzer, W.6    Thevis, M.7
  • 10
    • 71949092837 scopus 로고    scopus 로고
    • Use of ion mobility mass spectrometry and a collision cross-section algorithm to study an organometallic ruthenium anticancer complex and its adducts with a DNA oligonucleotide
    • J. P. Williams, J. A. Lough, I. Campuzano, K. Richardson, P. J. Sadler,. Use of ion mobility mass spectrometry and a collision cross-section algorithm to study an organometallic ruthenium anticancer complex and its adducts with a DNA oligonucleotide. Rapid Commun. Mass Spectrom. 2009, 23, 3563.
    • (2009) Rapid Commun. Mass Spectrom. , vol.23 , pp. 3563
    • Williams, J.P.1    Lough, J.A.2    Campuzano, I.3    Richardson, K.4    Sadler, P.J.5
  • 11
    • 0033556190 scopus 로고    scopus 로고
    • ESI/ion trap/ion mobility/time-of-flight mass spectrometry for rapid and sensitive analysis of biomolecular mixtures
    • S. C. Henderson, S. J. Valentine, A. E. Counterman, D. E. Clemmer,. ESI/ion trap/ion mobility/time-of-flight mass spectrometry for rapid and sensitive analysis of biomolecular mixtures. Anal. Chem. 1999, 71, 291.
    • (1999) Anal. Chem. , vol.71 , pp. 291
    • Henderson, S.C.1    Valentine, S.J.2    Counterman, A.E.3    Clemmer, D.E.4
  • 13
    • 0000189651 scopus 로고
    • Density-functional thermochemistry III. The role of exact exchange
    • A. D. Becke,. Density-functional thermochemistry III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 14
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density
    • C. Lee, W. Yang, R. G. Parr,. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron-density. Phys. Rev. B 1988, 37, 785.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 15
    • 84858022129 scopus 로고    scopus 로고
    • Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements
    • J. J. Holstein, C. B. Hübschle, B. Dittrich,. Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements. CrystEngComm. 2012, 14, 2520.
    • (2012) CrystEngComm. , vol.14 , pp. 2520
    • Holstein, J.J.1    Hübschle, C.B.2    Dittrich, B.3
  • 16
    • 79952500896 scopus 로고    scopus 로고
    • Kinetic control of protonation in electrospray ionization
    • J. R. Joyce, D. S. Richards,. Kinetic control of protonation in electrospray ionization. J. Am. Soc. Mass Spectrom. 2011, 22, 360.
    • (2011) J. Am. Soc. Mass Spectrom. , vol.22 , pp. 360
    • Joyce, J.R.1    Richards, D.S.2
  • 17
    • 0035567363 scopus 로고    scopus 로고
    • Mass spectral fragmentation reactions of a therapeutic 4-azasteroid and related compounds
    • D. J. Burinsky, J. D. Williams, A. D. Thornquest, S. L. Sides,. Mass spectral fragmentation reactions of a therapeutic 4-azasteroid and related compounds. J. Am. Soc. Mass Spectrom. 2001, 12, 385.
    • (2001) J. Am. Soc. Mass Spectrom. , vol.12 , pp. 385
    • Burinsky, D.J.1    Williams, J.D.2    Thornquest, A.D.3    Sides, S.L.4
  • 18
    • 69249131630 scopus 로고    scopus 로고
    • Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways?
    • A. Alex, S. Harvey, T. Parsons, F. S. Pullen, P. Wright, J. Riley,. Can density functional theory (DFT) be used as an aid to a deeper understanding of tandem mass spectrometric fragmentation pathways? Rapid Commun. Mass Spectrom. 2009, 23, 2619.
    • (2009) Rapid Commun. Mass Spectrom. , vol.23 , pp. 2619
    • Alex, A.1    Harvey, S.2    Parsons, T.3    Pullen, F.S.4    Wright, P.5    Riley, J.6
  • 19
    • 80052669931 scopus 로고    scopus 로고
    • N-Centered odd-electron ions formation from collision-induced dissociation of electrospray ionization generated even-electron ions: Single electron transfer via ion/neutral complex in the fragmentation of protonated N,N′-dibenzylpiperazines and protonated N-benzylpiperazines
    • Y. Chai, H. Sun, Y. Pan, C. Sun,. N-Centered odd-electron ions formation from collision-induced dissociation of electrospray ionization generated even-electron ions: Single electron transfer via ion/neutral complex in the fragmentation of protonated N,N′-dibenzylpiperazines and protonated N-benzylpiperazines. J. Am. Soc. Mass Spectrom. 2011, 22, 1526.
    • (2011) J. Am. Soc. Mass Spectrom. , vol.22 , pp. 1526
    • Chai, Y.1    Sun, H.2    Pan, Y.3    Sun, C.4
  • 21
    • 8344221988 scopus 로고    scopus 로고
    • Fragmentation and conformation study of ephedrine by low- and high-resolution mass selective UV spectroscopy
    • S. Chervenkov, P. Q. Wang, J. E. Braun, H. J. Neusser,. Fragmentation and conformation study of ephedrine by low- and high-resolution mass selective UV spectroscopy. J. Chem. Phys. 2004, 121, 7169.
    • (2004) J. Chem. Phys. , vol.121 , pp. 7169
    • Chervenkov, S.1    Wang, P.Q.2    Braun, J.E.3    Neusser, H.J.4
  • 22
    • 37049121407 scopus 로고
    • Studies in mass spectrometry. Part XIV. The effect of conformation on the electron impact-induced fragmentation of adducts of p-benzoquinone and 1,1'-bicycloalkenyls
    • J. Deutsch, A. Mandelbaum,. Studies in mass spectrometry. Part XIV. The effect of conformation on the electron impact-induced fragmentation of adducts of p-benzoquinone and 1,1'-bicycloalkenyls. J. Chem. Soc. B 1971, 886.
    • (1971) J. Chem. Soc. B , pp. 886
    • Deutsch, J.1    Mandelbaum, A.2
  • 23
    • 1542332494 scopus 로고    scopus 로고
    • Separation and determination of synthetic impurities of norfloxacin by reversed-phase high performance liquid chromatography
    • N. Rao, R. Nagaraju, V. Nagaraju,. Separation and determination of synthetic impurities of norfloxacin by reversed-phase high performance liquid chromatography. J. Pharm. Biomed. Anal. 2004, 34, 1049.
    • (2004) J. Pharm. Biomed. Anal. , vol.34 , pp. 1049
    • Rao, N.1    Nagaraju, R.2    Nagaraju, V.3
  • 24
    • 4644248403 scopus 로고    scopus 로고
    • Electrophoretic behavior and pKa determination of quinolones with a piperazinyl substituent by capillary zone electrophoresis
    • C.-E. Lin, Y.-J. Deng, W.-S. Liao, S.-W. Sun, W.-Y. Lin, C.-C. Chen,. Electrophoretic behavior and pKa determination of quinolones with a piperazinyl substituent by capillary zone electrophoresis. J. Chromatogr. 2004, 1051, 283.
    • (2004) J. Chromatogr. , vol.1051 , pp. 283
    • Lin, C.-E.1    Deng, Y.-J.2    Liao, W.-S.3    Sun, S.-W.4    Lin, W.-Y.5    Chen, C.-C.6
  • 25
    • 0034692411 scopus 로고    scopus 로고
    • Ionization and divalent cation complexation of quinolone antibiotics in aqueous solution
    • H.-R. Park, K.-Y. Chung, H.-C. Lee, J.-K. Lee, K.-M. Bark,. Ionization and divalent cation complexation of quinolone antibiotics in aqueous solution. Bull. Korean Chem. Soc. 2000, 21, 849.
    • (2000) Bull. Korean Chem. Soc. , vol.21 , pp. 849
    • Park, H.-R.1    Chung, K.-Y.2    Lee, H.-C.3    Lee, J.-K.4    Bark, K.-M.5
  • 26
    • 0030915118 scopus 로고    scopus 로고
    • Protonation equilibria of quinolone antibacterials in acetonitrile-water mobile phases used in LC
    • J. Barbosa, R. Bergés, I. Toro, V. Sanz-Nebot,. Protonation equilibria of quinolone antibacterials in acetonitrile-water mobile phases used in LC. Talanta 1997, 44, 1271.
    • (1997) Talanta , vol.44 , pp. 1271
    • Barbosa, J.1    Bergés, R.2    Toro, I.3    Sanz-Nebot, V.4
  • 27
    • 0001341533 scopus 로고
    • Acid-base equilibria in substituted 4-quinolone carboxylic acid solutions
    • M. Jelikic̀, D. Veselinovic̀, P. Djurdjevic̀,. Acid-base equilibria in substituted 4-quinolone carboxylic acid solutions. Talanta 1992, 39, 665.
    • (1992) Talanta , vol.39 , pp. 665
    • Jelikic̀, M.1    Veselinovic̀, D.2    Djurdjevic̀, P.3
  • 28
    • 33845926349 scopus 로고    scopus 로고
    • Prediction of gas-phase reduced ion mobility constants (K(0)) based on the multiple linear regression and projection pursuit regression
    • H. Liu, X. Yao, M. Liu, Z. Hu, B. Fan,. Prediction of gas-phase reduced ion mobility constants (K(0)) based on the multiple linear regression and projection pursuit regression. Talanta 2007, 71, 258.
    • (2007) Talanta , vol.71 , pp. 258
    • Liu, H.1    Yao, X.2    Liu, M.3    Hu, Z.4    Fan, B.5
  • 29
    • 0037094750 scopus 로고    scopus 로고
    • Effects of drift-gas polarizability on glycine peptides in ion mobility spectrometry
    • L. W. Beegle, I. Kanik, L. Matz, H. H. Hill,. Effects of drift-gas polarizability on glycine peptides in ion mobility spectrometry. Int. J. Mass Spectrom. 2002, 216, 257.
    • (2002) Int. J. Mass Spectrom. , vol.216 , pp. 257
    • Beegle, L.W.1    Kanik, I.2    Matz, L.3    Hill, H.H.4
  • 31
    • 84862197553 scopus 로고    scopus 로고
    • Protomers: Formation, separation and characterization via travelling wave ion mobility mass spectrometry
    • P. M. Lalli, B. A. Iglesias, H. E. Toma, G. F. de Sa, R. J. Daroda, J. C. Silva Filho,. Protomers: formation, separation and characterization via travelling wave ion mobility mass spectrometry. J. Mass Spectrom. 2012, 47, 712.
    • (2012) J. Mass Spectrom. , vol.47 , pp. 712
    • Lalli, P.M.1    Iglesias, B.A.2    Toma, H.E.3    De Sa, G.F.4    Daroda, R.J.5    Silva Filho, J.C.6
  • 33
    • 0030580028 scopus 로고    scopus 로고
    • An exact hard-spheres scattering model for the mobilities of polyatomic ions
    • A. A. Shvartsburg, M. F. Jarrold,. An exact hard-spheres scattering model for the mobilities of polyatomic ions. Chem. Phys. Lett. 1996, 261, 86.
    • (1996) Chem. Phys. Lett. , vol.261 , pp. 86
    • Shvartsburg, A.A.1    Jarrold, M.F.2


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