An electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry study of 1,6-methano[60]fullerene-61,61-dicarboxylic acid

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Eur. J. Mass Spectrom. 6, 161 - 168 (2000)

An electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry study of 1,6-methano[60]fullerene-61,61-dicarboxylic acid

Rui Zhang,^* Keith J. Fisher, Derek R. Smith and Gary D. Willett
School of Chemistry, University of New South Wales, Sydney 2052, Australia
J. Barrie Peel
Department of Chemistry, La Trobe University, Bundoora, VIC 3083, Australia
Liangbing Gan and Yaru Shi
State Key Laboratory of Rare Earth Materials Chemistry and Applications, Peking University, Beijing, 100871, PR China
Zhen Gao
State Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Science, Beijing, PR China

ABSTRACT:

1,6-Methano[60]fullerene-61,61-dicarboxylic acid was studied by electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry. The deprotonated molecule, C₆₀C(COOH)COO, and the decarboxylated molecular anion C₆₀CHCOO were observed. Gas-phase ionmolecule reactions occurred when the ion accumulation time in an external rf/dc hexapole ion trap was extended. Cluster ions of the type [C₆₀CHCOOH]_n[C₆₀CHCOO] (n = 1-2) were observed. Multiply-charged anions were observed for the dimer [C₆₀CHCOOH][C₆₀CHCOO]. Collision-induced dissociation in the ion cyclotron resonance cell showed that C₆₀C(COOH)COO dissociated through the loss of two CO₂ groups, with further fragmentation to produce C₆₀. A similar fragmentation pathway was also observed with capillary/skimmer collision-induced dissociation during the electrospray process. Semi-empirical calculations using the AM1 approximation with the MOPAC program have been performed on most of the neutral and ionic species related to this compound. Energy differences and charge distributions have been obtained for the possible geometry structures for these species.

Keywords: mass spectrometry, FT/ICR, fullerene derivatives, electrospray, semi-empirical molecular orbital calculations, malonic acid derivatives, SORI-CID, negative ions

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