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Vacuum Ultraviolet Photoionization and Dissociative Photoionization of Capecitabine, 50-Deoxy-5-'uorocytidine, and 50-Deoxy-5-'uorouridine
Jian Wang,Wen-jian Tang,Li-li Ye,Li-dong Zhang,Yang Pan*
Author NameAffiliationE-mail
Jian Wang National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China  
Wen-jian Tang School of Pharmacy, Anhui Medical University, Hefei 230032, China  
Li-li Ye National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China  
Li-dong Zhang National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China  
Yang Pan* National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China panyang@ustc.edu.cn 
Abstract:
Vacuum ultraviolet (VUV) photoionization and dissociative photoionization of capecitabine and its metabolites, 5'-deoxy-5-fluorocytidine (5'-DFCR) and 50-deoxy-5- fluorouridine (5'-DFUR), were investigated with infrared laser desorption/tunable synchrotron VUV pho-toionization mass spectrometry. Molecular ions (M+) with small amounts of fragments can be found for these compounds at relatively low photon energies, while more fragment ions would be produced by increasing the photon energies. (M-H2O)+, (base+H)+, (base+2H)+,(base+30)+, (base+60)+, and sugar moiety were proposed for these nucleoside drugs with similar backbones. Decomposition channels for the major fragments were discussed in de-tail. Moreover, ab initio calculations were introduced to study the dehydration pathways of three fluoro-nucleosides. Corresponding appearance energies for the (M-H2O)+ ions were computed.
Key words:  Capecitabine, 5'-Deoxy-5-fluorocytidine, 5'-Deoxy-5-fluorouridine, Photoion-ization, Mass spectrometry, Synchrotron radiation
FundProject:
卡培他滨、5'-脱氧-5-氟胞苷和5'-脱氧-5-氟尿苷的真空紫外光电 离、光解离
王健,汤文建,叶丽丽,张李东,潘洋*
摘要:
利用红外激光解吸/真空紫外光电离质谱方法, 研究了核苷类抗癌药物卡培他滨及其代谢物5'-脱氧-5-氟胞苷和5'-脱氧-5-氟尿苷的光电离、光解离过程. 较低光子能量下, 可在质谱图上观察到分子离子峰及少量碎片离子, 增加光子能量使碎片离子峰大量出现. 另外对三种核苷的特征碎片, 如(M- H2O)+、(Base+H)+、(Base+2H)+、(Base+30)+、(Base+60)+及戊糖离子进行了归属,并对可能的解离路径进行了讨论. 利用量子化学从头算方法研究了三种核苷可能的脱羟基过程及相应能量.
关键词:  卡培他滨,5'-脱氧-5-氟胞苷,5'-脱氧-5-氟尿苷,光电离,质谱,同步辐射
DOI:10.1063/1674-0068/26/01/20-26
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