Nonergodicity in Electron Capture Dissociation Investigated Using Hydrated Ion Nanocalorimetry

Journal of the American Society for Mass Spectrometry

Volumn 18, Issue 7, 2007, Pages 1217-1231

  Leib, Ryan D ^a   Donald, William A ^a   Bush, Matthew F ^a   O'Brien, Jeremy T ^a   Williams, Evan R ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALORIMETRY; CLUSTER ANALYSIS; DISSOCIATION; INFRARED RADIATION; MAGNESIUM;

BRANCHING RATIO; INTERNAL ENERGY DEPOSITION; RECOMBINATION ENERGY; VACUUM CHAMBER;

ELECTRON ENERGY LEVELS;

CALCIUM; CALCIUM DERIVATIVE; HYDROGEN; MAGNESIUM; WATER;

ARTICLE; CALCULATION; CALORIMETRY; CHEMICAL PARAMETERS; ELECTRON; ELECTRON CAPTURE DETECTION; ENERGY; HEATING; HYDRATION; INFRARED RADIATION; MOLECULAR DYNAMICS; NANOTECHNOLOGY; POLAROGRAPHY; STATISTICS; THERMAL STIMULATION; VACUUM; WATER LOSS;

CALCIUM; CALORIMETRY; COMPUTER SIMULATION; ENERGY TRANSFER; IONS; MAGNESIUM; MODELS, CHEMICAL; NANOTECHNOLOGY; WATER;

EID: 34250788104     PISSN: 10440305     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jasms.2007.03.033     Document Type: Article

References (81)

1. Wang H., Qian W., Chin M.H., Petyuk V.A., Barry R.C., Liu T., Gritsenko M.A., Mottaz H.M., Moore R.J., Camp II D.G., Khan A.H., Smith D.J., and Smith R.D. Characterization of the mouse brain proteome using global proteomic analysis complemented with cysteinyl peptide enrichment. J. Proteome Res. 5 (2006) 361-369
2. Valentine S.J., Kulchania M., Barnes C.A.S., and Clemmer D.E. Multidimensional separations of complex peptide mixtures: A combined high-performance liquid chromatography/ion mobility/time-of-flight mass spectrometry approach. Int. J. Mass Spectrom. 212 (2001) 97-109
3. Valentine S.J., Liu X.Y., Plasencia M.D., Hilderbrand A.E., Kurulugama R.T., Koeniger S.L., and Clemmer D.E. Developing liquid chromatography ion mobility mass spectrometry techniques. Expert Rev. Proteomics 2 (2005) 553-565
4. Taraszka J.A., Kurulugama R., Sowell R.A., Valentine S.J., Koeniger S.L., Arnold R.J., Miller D.F., Kaufman T.C., and Clemmer D.E. Mapping the proteome of drosophila melanogaster: Analysis of embryos and adult heads by LC-IMS-MS methods. J. Proteome Res. 4 (2005) 1223-1237
5. Han X.M., Jin M., Breuker K., and McLafferty F.W. Extending top-down mass spectrometry to proteins with masses greater than 200 kDa. Science 314 (2006) 109-112
6. Ge Y., Lawhorn B.G., ElNaggar M., Strauss E., Park J.H., Begley T.P., and McLafferty F.W. Top down characterization of larger proteins (45 kDa) by electron capture dissociation mass spectrometry. J. Am. Chem. Soc. 124 (2002) 672-678
7. Zubarev R.A., Kelleher N.L., and McLafferty F.W. Electron capture dissociation of multiply charged protein cations. A nonergodic process. J. Am. Chem. Soc. 120 (1998) 3265-3266
8. Zubarev R.A., Horn D.M., Fridriksson E.K., Kelleher N.L., Kruger N.A., Lewis M.A., Carpenter B.K., and McLafferty F.W. Electron capture dissociation for structural characterization of multiply charged protein cations. Anal. Chem. 72 (2000) 563-573
9. Breuker K., Oh H.B., Horn D.M., Cerda B.A., and McLafferty F.W. Detailed unfolding and folding of gaseous ubiquitin ions characterized by electron capture dissociation. J. Am. Chem. Soc. 124 (2002) 6407-6420
10. Coon J.J., Shabanowitz J., Hunt D.F., and Syka J.E.P. Electron transfer dissociation of peptide anions. J. Am. Soc. Mass Spectrom. 16 (2005) 880-882
11. Syka J.E.P., Coon J.J., Schroeder M.J., Shabanowitz J., and Hunt D.F. Peptide and protein sequence analysis by electron transfer dissociation mass spectrometry. Proc. Natl. Acad. Sci. U.S.A. 101 (2004) 9528-9533
12. Hvelplund P., Liu B., Nielsen S.B., and Tomita S. Electron capture induced dissociation of peptide dications. Int. J. Mass Spectrom. 225 (2003) 83-87
13. Hvelplund P., Liu B., Nielsen S.B., Tomita S., Cederquist H., Jensen J., Schmidt H.T., and Zettergren H. Electron capture and loss by protonated peptides and proteins in collisions with C-60 and Na. Eur Phys. J. D. 22 (2003) 75-79
14. Zubarev R.A. Reactions of polypeptide ions with electrons in the gas phase. Mass Spectrom. Rev. 22 (2003) 57-77
15. Zubarev R.A., Haselmann K.F., Budnik B., Kjeldsen F., and Jensen F. Towards an understanding of the mechanism of electron-capture dissociation: A historical perspective and modern ideas. Eur. J. Mass Spectrom. 8 (2002) 337-349
16. Zubarev R.A. Electron-capture dissociation tandem mass spectrometry. Curr. Opin. Biotechnol. 15 (2004) 12-16
17. Cooper H.J., Hakansson K., and Marshall A.G. The role of electron capture dissociation in biomolecular analysis. Mass Spectrom. Rev. 24 (2005) 201-222
18. Breuker K., Oh H.B., Lin C., Carpenter B.K., and McLafferty F.W. Nonergodic and conformational control of the electron capture dissociation of protein cations. Proc. Natl. Acad. Sci. U.S.A. 101 (2004) 14011-14016
19. Chen X.H., and Tureček F. The arginine anomaly: Arginine radicals are poor hydrogen atom donors in electron transfer induced dissociations. J. Am. Chem. Soc. 128 (2006) 12520-12530
20. Syrstad E.A., and Tureček F. Hydrogen atom adducts to the amide bond. Generation and energetics of the amino(hydroxy)methyl radical in the gas phase. J. Phys. Chem. A 105 (2001) 11144-11155
21. Syrstad E.A., Stephens D.D., and Tureček F. Hydrogen atom adducts to the amide bond. Generation and energetics of amide radicals in the gas phase. J. Phys. Chem. A 107 (2003) 115-126
22. Syrstad E.A., and Tureček F. Toward a general mechanism of electron capture dissociation. J. Am. Soc. Mass Spectrom. 16 (2005) 208-224
23. +· cation-radical. J. Mass Spectrom. 38 (2003) 1093-1104
24. α bond dissociation energies and kinetics in amide and peptide radicals. Is the dissociation a nonergodic process?. J. Am. Chem. Soc. 125 (2003) 5954-5963
25. Tureček F., and Syrstad E.A. Mechanism and energetics of intramolecular hydrogen transfer in amide and peptide radicals and cation radicals. J. Am. Chem. Soc. 125 (2003) 3353-3369
26. Kruger N.A., Zubarev R.A., Carpenter B.K., Kelleher N.L., Horn D.M., and McLafferty F.W. Electron capture versus energetic dissociation of protein ions. Int. J. Mass Spectrom. 183 (1999) 1-5
27. Sobczyk M., and Simons J. Distance dependence of through-bond electron transfer rates in electron-capture and electron-transfer dissociation. Int. J. Mass Spectrom. 253 (2006) 274-280
28. Sobczyk M., and Simons J. The role of excited Rydberg states in electron transfer dissociation. J. Phys. Chem. B 110 (2006) 7519-7527
29. Anusiewicz I., Berdys-Kochanska J., Skurski P., and Simons J. Simulating electron transfer attachment to a positively charged model peptide. J. Phys. Chem. A 110 (2006) 1261-1266
30. Sawicka A., Skurski P., Hudgins R.R., and Simons J. Model calculations relevant to disulfide bond cleavage via electron capture influenced by positively charged groups. J. Phys. Chem. B 107 (2003) 13505-13511
31. Robinson E.W., Leib R.D., and Williams E.R. The role of conformation on electron capture dissociation of ubiquitin. J. Am. Soc. Mass Spectrom. 17 (2006) 1469-1479
32. Chakraborty T., Holm A.I.S., Hvelplund P., Nielsen S.B., Poully J.-C., Worm E.S., and Williams E.R. On the survival of peptide cations after electron capture: Role of internal hydrogen bonding and microsolvation. J. Am. Soc. Mass Spectrom. 17 (2006) 1675-1680
33. Liu H., and Håkansson K. Electron capture dissociation of tyrosine O-sulfated peptides complexed with divalent metal cations. Anal. Chem. 78 (2006) 7570-7576
34. Liu H., and Håkansson K. Divalent metal ion-peptide interactions probed by electron capture dissociation of trications. J. Am. Soc. Mass Spectrom. 17 (2006) 1731-1741
35. Leymarie N., Costello C.E., and O'Connor P.B. Electron capture dissociation initiates a free radical reaction cascade. J. Am. Chem. Soc. 125 (2003) 8949-8958
36. Lin C., O'Connor P.B., and Cournoyer J.J. Use of a double resonance electron capture dissociation experiment to probe fragment intermediate lifetimes. J. Am. Soc. Mass Spectrom. 17 (2006) 1605-1615
37. O'Connor P.B., Lin C., Cournoyer J.J., Pittman J.L., Belyayev M., and Budnik B.A. Long-lived electron capture dissociation product ions experience radical migration via hydrogen abstraction. J. Am. Soc. Mass Spectrom. 17 (2006) 576-585
38. Iavarone A.T., Paech K., and Williams E.R. Effects of charge state and cationizing agent on the electron capture dissociation of a peptide. Anal. Chem. 76 (2004) 2231-2238
39. Griffiths I.W., Mukhtar E.S., March R.E., Harris F.M., and Beynon J.H. Comparison of photo-excitation of ions and collisional excitation using gases. Int. J. Mass Spectrom. Ion Phys. 39 (1981) 125-132
40. Baer T., Dutuit O., Mestdagh H., and Rolando C. Dissociation dynamics of normal-butylbenzene ions-the competitive production of m/z 91-fragment and 92-fragment ions. J. Phys. Chem. 92 (1988) 5674-5679
41. Chen J.H., Hays J.D., and Dunbar R.C. Competitive 2-channel photodissociation of normal-butylbenzene ions in the Fourier-transform ion-cyclotron resonance mass-spectrometer. J. Phys. Chem. 88 (1984) 4759-4764
42. Kenttämaa H.I., and Cooks R.G. Internal energy-distributions acquired through collisional activation at low and high-energies. Int. J. Mass Spectrom. Ion Processes 64 (1985) 79-83
43. +· Upon collision with a metal-surface. Org. Mass Spectrom. 21 (1986) 193-195
44. Beranova S., and Wesdemiotis C. Internal energy-distributions of tungsten hexacarbonyl ions after neutralization-reionization. J. Am. Soc. Mass Spectrom. 5 (1994) 1093-1101
45. Nguyen V.Q., and Tureček F. Protonation sites in gaseous pyrrole and imidazole: A neutralization-reionization and ab initio study. J. Mass. Spectrom. 31 (1996) 1173-1184
46. Schnier P.D., Jurchen J.C., and Williams E.R. The effective temperature of peptide ions dissociated by sustained off-resonance irradiation collisional activation in Fourier transform mass spectrometry. J. Phys. Chem. B. 103 (1999) 737-745
47. Price W.D., Schnier P.D., Jockusch R.A., Strittmatter E.F., and Williams E.R. Unimolecular reaction kinetics in the high-pressure limit without collisions. J. Am. Chem. Soc. 118 (1996) 10640-10644
48. n, for X = Mg, Ca. Int. J. Mass Spectrom. 232 (2004) 59-66
49. Bush M.F., Saykally R.J., and Williams E.R. Formation of hydrated triply charged metal ions from aqueous solutions using nanodrop mass spectrometry. Int. J. Mass Spectrom. 253 (2006) 256-262
50. n·. Chem. Eur. J. 8 (2002) 3177-3186
51. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery J.J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Bakken V., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision C. 02 (2004), Gaussian, Inc, Wallingford, CT
52. Cody R.B., and Freiser B.S. Electron-impact excitation of ions from organics-alternative to collision-induced dissociation. Anal. Chem. 51 (1979) 547-551
53. Polfer N.C., Haselmann K.F., Zubarev R.A., and Langridge-Smith P.R.R. Electron capture dissociation of polypeptides using a 3 Tesla Fourier transform ion cyclotron resonance mass spectrometer. Rapid Commun. Mass Spectrom. 16 (2002) 936-943
54. Kjeldsen F., Haselmann K.F., Budnik B.A., Jensen F., and Zubarev R.A. Dissociative capture of hot (3-13 eV) electrons by polypeptide polycations: An efficient process accompanied by secondary fragmentation. Chem. Phys. Lett. 356 (2002) 201-206
55. n clusters. J. Chem. Phys. 100 (1994) 3540-3544
56. Sanekata M., Misaizu F., Fuke K., Iwata S., and Hashimoto K. Reactions of singly charged alkaline-earth metal-ions with water clusters-characteristic size distribution of product ions. J. Am. Chem. Soc. 117 (1995) 747-754
57. Berg C., Beyer M., Achatz U., Joos S., Niedner-Schatteburg G., and Bondybey V.E. Stability and reactivity of hydrated magnesium cations. Chem. Phys. 239 (1998) 379-392
58. n·. J. Phys. Chem. 74 (1970) 1466-1474
59. Shi Z., Ford J.V., Wei S., and Castleman A.W. Water clusters-contributions of binding-energy and entropy to stability. J. Chem. Phys. 99 (1993) 8009-8015
60. + [3s(2)]. J. Phys. Chem. 98 (1994) 4191-4195
61. McLafferty F.W., Wachs T., Lifshitz C., Innorta G., and Irving P. Substituent effects in unimolecular ion decompositions. 15. Mechanistic interpretations and quasi-equilibrium theory. J. Am. Chem. Soc. 92 (1970) 6867-6880
62. Leib R.D., Donald W.A., Bush M.F., O'Brien J.T., and Williams E.R. Internal energy deposition in electron capture dissociation measured using hydrated divalent metal ions as nanocalorimeters. J. Am. Chem. Soc. 129 (2007) 4894-4895
63. n. J. Mass Spectrom. 32 (1997) 915-921
64. Marsh K.N. Recommended reference materials for the realization of physiochemical properties (1987), Blackwell, Oxford 275
65. 2O ice Ih. J. Phys. Chem. Ref. Data 35 (2006) 1021-1047
66. Klots C.E. Evaporative cooling. J. Chem. Phys. 83 (1985) 5854-5860
67. n. J. Phys. Chem. A 101 (1997) 487-496
68. +. J. Phys. Chem. A. 108 (2004) 5034-5040
69. +. J. Chem. Phys. 118 (2003) 3571-3582
70. Coe J.V. Fundamental properties of bulk water from cluster ion data. Int. Rev. Phys. Chem. 20 (2001) 33-58
71. Märk T.D. Free electron attachment to van der Waals clusters. Int. J. Mass Spectrom. Ion Processes 107 (1991) 143-163
72. 2O. J. Phys. B At. Mol. Phys. 39 (2006) 3935-3944
73. 2O). J. Phys. B At. Mol. Phys. 14 (1981) 175-190
74. Baer T., and Hase W.L. Unimolecular reaction dynamics: Theory and experiments (1996), Oxford University Press, New York 324-368
75. n, n. = 1-5: Electronic structure and photoinduced intracluster reaction. J. Chem. Phys. 100 (1994) 1161-1170
76. n ions for n = 1 and 2. J. Phys. Chem. 96 (1992) 8259-8264
77. Anders L.R., Beauchamp J.L., Dunbar R.C., and Baldeschwieler J.D. Ion-cyclotron double resonance. J. Chem. Phys. 45 (1966) 1062-1063
78. Jurchen J.C., Garcia D.E., and Williams E.R. Gas-phase dissociation pathways of multiply charged peptide clusters. J. Am. Soc. Mass Spectrom. 14 (2003) 1373-1386
79. Dye J.L. Electrons as anions. Science 301 (2003) 607-608
80. Dye J.L. Electrides-ionic salts with electrons as the anions. Science 247 (1990) 663-668
81. -. Science 301 (2003) 626-629