TY - JOUR
T1 - Attachment of alkali cations on glucose
T2 - experimental study by maldi-tof and theoretical ab initio calculations
AU - Botek, Edith
AU - Debrun, J.L.
AU - Hakim, B
AU - Morin-Allory, L
PY - 2001
Y1 - 2001
N2 - In matrix-assisted laser desorption/ionization mass spectrometry, carbohydrates ionize by attachment of an alkali cation, and the ion yield varies with the nature of the cation. In an attempt to contribute to the understanding of the mechanisms involved, we have conducted matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) experiments on the simple glucose molecule with the alkali cations Li+, Na+ and K+, and have also performed ab initio calculations. The calculations show that, for the most stable carbohydrate-cation geometry, the carbohydrate ring is twisted and the cation is coordinated to four oxygen atoms. Calculations also show that in these complexes the positions of the three cations are very similar, and the smaller the cation, the closer it is to the oxygen atoms. Finally, the calculated formation enthalpies of the different complexes agree with the experimental results obtained for the order of stability of these complexes.
AB - In matrix-assisted laser desorption/ionization mass spectrometry, carbohydrates ionize by attachment of an alkali cation, and the ion yield varies with the nature of the cation. In an attempt to contribute to the understanding of the mechanisms involved, we have conducted matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) experiments on the simple glucose molecule with the alkali cations Li+, Na+ and K+, and have also performed ab initio calculations. The calculations show that, for the most stable carbohydrate-cation geometry, the carbohydrate ring is twisted and the cation is coordinated to four oxygen atoms. Calculations also show that in these complexes the positions of the three cations are very similar, and the smaller the cation, the closer it is to the oxygen atoms. Finally, the calculated formation enthalpies of the different complexes agree with the experimental results obtained for the order of stability of these complexes.
U2 - 10.1002/rcm.222
DO - 10.1002/rcm.222
M3 - Article
SN - 0951-4198
VL - 15
SP - 273
EP - 276
JO - Rapid Communications in Mass Spectrometry
JF - Rapid Communications in Mass Spectrometry
IS - 4
ER -