Dipole and coulomb forces in electron capture dissociation and electron transfer dissociation mass spectroscopy

Journal of Physical Chemistry A

Volumn 116, Issue 7, 2012, Pages 1828-1837

  Świerszcz, Iwona ^c   Skurski, Piotr ^a,b   Simons, Jack ^b  

^a UNIVERSITY OF GDA SK   (Poland)

^b UNIVERSITY OF UTAH   (United States)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; BOND CLEAVAGES; BRANCHING RATIO; CHARGED POLYPEPTIDES; COULOMB FORCES; COULOMB POTENTIAL; DIPOLE FORCES; DIPOLE POTENTIAL; DISULFIDE BONDS; ELECTRON ATTACHMENT; ELECTRON CAPTURE DISSOCIATION; ELECTRON-TRANSFER DISSOCIATION; FREE ELECTRON; MASS DIFFERENCE; MASS SPECTROSCOPY; MODEL SYSTEM; ORBITAL ENERGY; ORBITALS; PEPTIDE MODELS; POINT CHARGE; POSITIVE CHARGES; PROTONATED; SIDE-CHAINS; STABILIZATION ENERGY;

AMIDES; CALCULATIONS; COULOMB BLOCKADE; COVALENT BONDS; ELECTRIC FIELDS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; HIGH ENERGY PHYSICS; MASS SPECTROMETRY; POLYPEPTIDES; PROTONATION; REDUCTION; STABILIZATION; TRAJECTORIES;

DISSOCIATION;

PEPTIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; ELECTRON TRANSPORT; MASS SPECTROMETRY; METHODOLOGY;

ELECTRON TRANSPORT; ELECTRONS; MASS SPECTROMETRY; MODELS, MOLECULAR; PEPTIDES;

EID: 84857383236     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp210915c     Document Type: Article

References (63)

1. Syka, J. E. P.; Coon, J. J.; Schroeder, M. J.; Shabanowitz, J.; Hunt, D. F. Proc. Natl. Acad. Sci. 2004, 101, 9528-9523
2. Coon, J. J.; Syka, J. E. P.; Schwartz, J. C.; Shabanowitz, J.; Hunt, D. F. Int. J. Mass Spectrom. 2004, 236, 33-42
3. Pitteri, S. J.; Chrisman, P. A.; McLuckey, S. A. Anal. Chem. 2005, 77, 5662-5669
4. Gunawardena, H. P.; He, M.; Chrisman, P. A.; Pitteri, S. J.; Hogan, J. M.; Hodges, B. D. M.; McLuckey, S. A. J. Am. Chem. Soc. 2005, 127, 12627-12639
5. Gunawardena, H. P.; Gorenstein, L.; Erickson, D. E.; Xia, Y.; McLuckey, S. A. Int. J. Mass. Spectrom. 2007, 265, 130-138
6. Zubarev, R. A.; Kelleher, N. L.; McLafferty, F. W. J. Am. Chem. Soc. 1998, 120, 3265-3266
7. Zubarev, R. A.; Kruger, N. A.; Fridriksson, E. K.; Lewis, M. A.; Horn, D. M.; Carpenter, B. K.; McLafferty, F. W. J. Am. Chem. Soc. 1999, 121, 2857-2862
8. Zubarev, R. A.; Horn, D. M.; Fridriksson, E. K.; Kelleher, N. L.; Kruger, N. A.; Lewis, M. A.; Carpenter, B. K.; McLafferty, F. W. Anal. Chem. 2000, 72, 563-573
9. Zubarev, R. A.; Haselmann, K. F.; Budnik, B.; Kjeldsen, F.; Jensen, R. Eur. J. Mass Spectrom. 2002, 8, 337-349
10. A recent summary of our work appears in Simons, J. J. Am. Chem. Soc. 2010, 132, 7074-7085
11. Syrstad, E. A.; Turecek, F. J. Phys. Chem. A 2001, 105, 11144-11155
12. Turecek, F.; Syrstad, E. A. J. Am. Chem. Soc. 2003, 125, 3353-3369
13. Turecek, F.; Polasek, M.; Frank, A.; Sadilek, M. J. Am. Chem. Soc. 2000, 122, 2361-2370
14. Syrstad, E. A.; Stephens, D. D; Turecek, F. J. Phys. Chem. A 2003, 107, 115-126
15. Turecek, F. J. Am. Chem. Soc. 2003, 125, 5954-5963
16. Syrstad, E. A.; Turecek, F. Am. Soc. Mass. Spectrom. 2005, 16, 208-224
17. Uggerud, E. Int. J. Mass. Spectrom. 2004, 234, 45-50
18. Anusiewicz, I.; Berdys-Kochanska, J.; Simons, J. J. Phys. Chem. A 2005, 109, 5801-5813
19. Anusiewicz, I.; Berdys-Kochanska, J.; Skurski, P.; Simons, J. J. Phys. Chem. 2006, A110, 1261-1266
20. Sawicka, A.; Skurski, P.; Hudgins, R. R.; Simons, J. J. Phys. Chem. 2003, B107, 13505-13511
21. Sobczyk, M.; Skurski, P.; Simons, J. Adv. Quantum Chem. 2005, 48, 239-251
22. Sawicka, A.; Berdys-Kochanska, J.; Skurski, P.; Simons, J. Int. J. Quantum Chem. 2005, 102, 838-846
23. Anusiewicz, I.; Berdys, J.; Sobczyk, M.; Sawicka, A.; Skurski, P.; Simons, J. J. Phys. Chem. 2005, A109, 250-258
24. Bakken, V.; Helgaker, T.; Uggerud, E. Eur. J. Mass Spectrom. 2004, 10, 625-638
25. Skurski, P.; Sobczyk, M.; Jakowski, J.; Simons, J. Int. J. Mass. Spectrom. 2007, 265, 197-212
26. Sobczyk, M.; Neff, D.; Simons, J. Int. J. Mass Spectrom. 2008, 269, 149-164
27. Sobczyk, M.; Simons, J. Int. J. Mass. Spectrom. 2006, 253, 274-280
28. Sobczyk, M.; Simons, J. J. Phys. Chem. B 2006, 110, 7519-7527
29. Neff, D.; Sobczyk, M.; Simons, J. Int. J. Mass Spectrom. 2008, 276, 91-101
30. Neff, D.; Simons, J. Int. J. Mass Spectrom. 2008, 277, 166-174
31. Turecek, F.; Chen, X.; Hao, C. J. Am. Chem. Soc. 2008, 130, 8818-8833
32. Chen, X.; Turecek, F. J. Am. Chem. Soc. 2006, 128, 12520-12530
33. Holm, A. I. S.; Larsen, M. K.; Panja, S.; Hvelplund, P.; Brøndsted Nielsen, S.; Leib, R. D.; Donald, W. A.; Williams, E. R.; Hao, C.; Tureček, F. Int. J. Mass Spectrom. 2008, 276, 116-126
34. Chamot-Rooke, J.; Malosse, C.; Frison, G.; Tureček, F. J. Am. Assoc. Mass Spectrom. 2007, 18, 2146-2161
35. Fung, Y.M. E.; Chan, T.-W. D. J. Am. Assoc. Mass Spectrom. 2005, 16, 1523-1535
36. Konishi, H.; Yokotake, Y.; Ishibahsia, T. J. Mass Spectrom. Soc. Jpn. 2002, 50, 229-232
37. Holm, A. I. S.; Hvelplund, P.; Kadhane, U.; Larsen, M. K.; Liu, B.; Nielsen, S. B.; Panja, S.; Pedersen, J. M.; Skryudstrup, T.; Støchkel, K.; Williams, E. R.; Worm, E. S. J. Phys. Chem. A 2007, 111, 9641-9643
38. Neff, D.; Simons, J. J. Phys. Chem. A 2010, 114, 1309-1323
39. Simons, J. Chem. Phys. Lett. 2010, 484, 81-95
40. Experimental evidence for SS σ* orbitals is given in Dezarnaud-Dandine, C.; Bournel, F.; Tronc, M.; Jones, D.; Modelli, A. J. Phys. B 1998, 31, L497-L501
41. Modelli, A.; Jones, D.; Distefano, G.; Tronc, M. Chem. Phys. Lett. 1991, 181, 361-366
42. -14 s, they have substantial Heisenberg widths. These widths make specifying precise values for the energies of these states, as they appear in the peptides studied here, impossible. Thus, the energies (1 eV for SS σ* and 2.0-2.5 eV for amide π*) quoted here should be viewed as estimates with uncertainties in the 0.5-1 eV range.
43. Hudgins, R. R.; Häkansson, K.; Marshall, A. G, personal communication to J. S.
44. Hudgins, R. R.; Häkansson, K.; Quinn, J. P.; Hendrickson, C. L.; Marshall, A. G. Proceedings of the 50th ASMS Conference on Mass Spectrometry and Allied Topics, Orlando, Florida, June 2-6, 2002. See also ref 20 for an early discussion of these findings.
45. Moss, C. L.; Chung, T. W.; Wyer, J. A.; Brøndsted Nielsen, S.; Hvelplund, P.; Turecek, F. J. Am. Soc. Mass Spec. 2011, 22, 731-751
46. Analogous "guiding" of ECD electrons was suggested even earlier in Turecek, F.; Chung, T. W.; Moss, C. L.; Wyer, J. A.; Ehlerding, A.; Zettergren, H.; Nielsen, S. B.; Hvelplund, P.; Chamot-Rooke, J.; Bythell, B.; Paizs, B. J. Am. Chem. Soc. 2010, 132, 10728-10740
47. Boltlinaa, O. V.; Hvelplund, P.; Jørgensen, T. J. D.; Larsen, M. C.; Larsson, M. O.; Sharoitchenko, D. A.; Sørensen, M. Phys. Rev. A 2000, 62, 023202
48. Stewart, J. J. J. Mol. Model. 2007, 13, 1173-1213
49. Stewart, J. J. J. Mol. Model. 2008, 14, 499-535
50. Hudgins, R. R.; Jarrold, M. F. J. Am. Chem. Soc. 1999, 121, 3494-3501
51. Dapprich, S; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. THEOCHEM 1999, 462, 1-21
52. Vreven, T.; Byun, K. S.; Komáromi, I.; Dapprich, S.; Montgomery, J. A., Jr.; Morokuma, K.; Frisch, M. J. J. Chem. Theory and Comput. 2006, 2, 815-26
53. Maseras, F.; Morokuma, K. J. Comput. Chem. 1995, 16, 1170-79
54. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968-75
55. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639-5648
56. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654
57. Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724-728
58. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261
59. Hariharan, P. C.; Pople, J. A. Mol. Phys. 1974, 27, 209-214
60. Gordon, M. S. Chem. Phys. Lett. 1980, 76, 163-168
61. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222
62. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; 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.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision B.01; Gaussian, Inc.: Wallingford, CT, 2009.
63. See ref 53. These authors, in turn, cite Hol, W. G.; van Duujnen, P. T.; Berendsen, H. J. C. Nature (London) 1978, 273, 443-446