International journal of Mass Spectrometry 314 (2012) iii-v Contents lists available at ScienceDirect International Journal of Mass Spectrometry journal homepage: www.elsevier.com/locate/ijms Contents Regular Article 1-5 Prediction of peptide IMS cross sections from extended molecular connectivity Alexander A. Oliferenko, Feifei Tian, Mati Karelson, Alan R. Katritzky waningo ot test «et > Molecular connectivity significantly controls peptide IMS cross-section. ® Topological indices based on extended connectivity provide excellent one-parameter correlations with IMS_ cross-section oftripeptides > Second order valence connectivity index x’ is particularly relevant because it encodes tri-atomic peptide fragments 6-12 A study of octupolar excitation for mass-selective centering in Penning traps M. Rosenbusch, Ch. B6hm, Ch. Borgmann, M. Breitenfeldt, A. Herlert, M. Kowalska, S. Kreim, G. Marx, S. Naimi, D. Neidherr, R. Schneider, L. Schweikhard > We investigate the applicability of octupolar excitation in buffer-gas filled Penning traps. > The experiment yields a drop of resolving power for octupolar excitation as compared to the expectations. » A simulation including ion-atom collisions has been written in order to explain the measurements. ® The simulation shows a crucial influence of the buffer-gas on the ion trajectory during octupolar excitation 13-17 Proton affinities of 2-iminoimidazolines with bulky N-alkyl-substituents Svetlana M. Polyakova, Roman A. Kunetskiy, Detlef Schroder > The fragmentation patterns of sterically crowded 2-iminoimidazolines have been measured > The proton affinities of these 2-iminoimidazolines have been determined experimentally ARebluantidvaen ce BaseH’ > The normal and the extended kinetic method have been used. ® The experimental data are 0 A supported by DFT calculations of the proton affinities. » A phosphazene base is used as an 100 150 200 250 300 independent reference Elsevier B.V doi: 10.1016/S1387-3806( 12)00109-1 Contents 18-21 Effective temperature of protonated tyrosine ions in a cold quadrupole ion trap Chang Min Choi, Dae Ho Choi, Nam Joon Kim, Jiyoung Heo ®» We measured the effective temperatures of protonated tyrosine ions stored in the quadrupole ion trap at ~10 K using laser spectroscopic techniques. ® The rotational temperature was estimated to be 45-54 K from the rotational band contour analysis, showing dependence on the buffer-gas pressure inside the ion trap. ® The rise of the rotational temperature with increasing the buffer-gas pressure was observed. ® The vibrational temperature was determined to be 50 K from the relative intensity of a hot vibronic band, taking its Franck-Condon factor into account 22-32 Assessing the capabilities of direct analysis in real time mass spectrometry for 5-hydroxymethylfurfural quantitation in honey Elena S. Chernetsova, Gertrud E. Morlock > Limitations of direct analysis in real time mass spectrometry (DART-MS). © Influence of instrumental parameters on mass spectra for 5-hydroxymethylfurfural (HMF) and carbohydrates. ® Carbohydrate degradation in DART-MS. ® DART-MS screening of honey for HMF. > First data on scanning surface analysis with DART-MS. 33-41 Desorption kinetics with PTR-MS: Isothermal differential desorption kinetics from a heterogeneous inlet surface at ambient pressure and a new concept for compound identification Erna Schuhfried, Eugenio Aprea, Luca Cappellin, Christos Soukoulis, Roberto Viola, Tilmann D. Mark, Flavia Gasperi, Franco Biasioli > We investigate data from differential isothermal desorption kinetics with PTR-MS. ® We quantify highly heterogeneous inlet surface kinetics at ambient pressure. ® We identify a pseudo 1st order bimodal kinetics and log-log linear isotherms. ® Development of a quasi-initial adsorption concentration independent parameter, t,,. ® New concept for compound identification based on normalized desorption time, t,,. 42-48 Electron ionization of W(CO),: Appearance energies K. Wnorowski, M. Stano, W. Barszczewska, A. Jowko, $. Matejéik > Electron ionization of tungsten hexacarbonyl - W(CO),. ® Relative cross sections for singly and doubly charged ions. » Breakdown curves. > The ionization energies of the molecule and appearance energies - of the fragment ions. » Estimation of bond dissociation energies of the molecular ions || || | WWhW: M|i a 4 B] 12x 1€ . 24 a * Contents 49-56 Infrared photodissociation of aniline(H,O),* (n = 7-12) clusters Md. AlauddinJ,a e Kyu Song, Seung Min Park > No proton transfer occurs for n 12 clusters. ® Multi-ring structures found for n = 7-11 clusters > Areal” cage-like structure evolved with the increase in cluster size (n = 12 57-62 Simultaneous determination of plutonium and uranium isotope ratios in individual plutonium-uranium mixed ’ = | - F : particles by thermal ionization mass spectrometry : Peedi sabeed Chi-Gyu Lee, Daisuke Suzuki, Yoko Saito-Kokubu, : | | | Fumitaka Esaka, Masaaki Magara, Takaumi Kimura : « - + ® MOX (mixed U-Pu oxide) particles were prepared from the mixed solution of plutonium Current of evaporation Mament (mA) SRM947) and uranium (U500). ® We developed a method for simultaneously measuring all the Pu and U isotopes in MOX particles without chemically separating the sample, using thermal ionization mass spectrometry with a peak-jumping mode. ® The accurate measurement of the <*Pu/**’Pu ratio in MOX particles could be performed by usinga fitting method to correct the background of ¢*°U at¢**Pu Corrigendum 63-63 Corrigendum to “Gas-phase ligand binding to Jacobsen’s manganese salen catalyst: Functional group and steric effects” [Int. J. Mass Spectrom. 305 (2011) 40-44] William C. Clodfelter, Emileigh M. Wong, Kelly A. Hay, Scott Gronert — ialte e ‘oa ee mais -