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Fragmentation Regularity of 5-Acetyl(Benzoyl)-4-aryl-3,4-dihydropyrimidin-2(1H)-ones by Mass Spectrometry
Li Qianrong*,Salehi Hojatollah,Ding Yi,Yin Hao,Guo Qingxiang
Author NameAffiliationE-mail
Li Qianrong* Structure Research Laboratory ,Chinese Academy of Sciences, Hefei 230026 lqrsc@ustc.edu.cn 
Salehi Hojatollah Department of Chemistry,University of Science and Technology of China, Hefei 230026;Scholarship Department, Ministry of Science, Research and Technology, P. O. Box 15875-6186, Tehran, Iran  
Ding Yi Center for Modern Experimental Technique, Anhui University, Hefei 230039  
Yin Hao Structure Research Laboratory ,Chinese Academy of Sciences, Hefei 230026  
Guo Qingxiang Department of Chemistry,University of Science and Technology of China, Hefei 230026  
Abstract:
Using high resolution capabilities of a time-of-flight instrument and ion trap tandem technique, electron impact mass spectra of 5-acetyl (benzoyl)-4-aryl-3,4-dihydropyrimidin-2 (1H)-ones 1-5 were studied. The molecular ion (M) peaks for 1-3 can be found in the spectra with high abundances, but very weak for 4 and 5,in which strong electron-attracting substituents are attached to the benzene ring. The main fragmentation pathways for 1-5 include the cleavage of (M-Ar) + with high intensity, (M-RCO) + with moderate abundance, (M-H) +with high intensity for the compounds without strong electron-attracting substituent in the aromatic ring, and the pyrimidine ring cleavage (loss of neutral NH=C=X). In addition, a prominent cation (Ph + , m/z 77) can be found in the low mass region of the spectra for all the compounds, which give rise by different pathways between 1- 2 and 3-5. Several additional fragmentations for individual compounds are proposed.
Key words:  Dihydropyrimidinones, Time-of-flight mass spectrometry, Ion trap tandem mass spectrometry,Electron impact, Fragmentation pathways
FundProject:
5-乙酰(苯甲酰)基-4-芳基-3,4-二氢嘧啶-2(1H)-酮的质谱裂解规律
李前荣*,沙里海,丁毅,尹浩,郭庆祥
摘要:
利用飞行时间质谱仪的高分辨本领和离子阱串联质谱技术研究了5-乙酰(苯甲酰)基-4-芳基-3,4-二氢嘧啶-2(1H)-酮(1-5)的电子轰击质谱的裂解规律.将所有质谱离子的精确质量数据经OpenLynx软件导出其分子离子和碎片离子的元素组成.根据质谱裂解规律,主要质谱离子得到了归属,并经离子阱串联质谱技术加以证实.化合物1-3的质谱出现了丰度很强的分子离子峰,其中1和3的分子离子为基峰,证明此类化合物的结构相当稳定.但4和5的分子离子峰却很弱(相对丰度在4%以下),这是由于嘧啶环4位上的苯环分别含有强吸电
关键词:  二氢嘧啶酮  飞行时间质谱  离子阱串联质谱  电子轰击  裂解途径
DOI:10.1088/1674-0068/18/4/577-584
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