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Fragmentation Regularity of 5-Acetyl(Benzoyl)-4-aryl-3,4-dihydropyrimidin-2(1H)-ones by Mass Spectrometry
Li Qianrong*1, Salehi Hojatollah2,3, Ding Yi4, Yin Hao1, Guo Qingxiang2
1.Structure Research Laboratory ,Chinese Academy of Sciences, Hefei 230026;2.Department of Chemistry,University of Science and Technology of China, Hefei 230026;3.Scholarship Department, Ministry of Science, Research and Technology, P. O. Box 15875-6186, Tehran, Iran;4.Center for Modern Experimental Technique, Anhui University, Hefei 230039
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*1, 沙里海2,3, 丁毅4, 尹浩1, 郭庆祥2
1.中国科学技术大学,结构分析重点实验室,合肥,230026;2.中国科学技术大学,化学系,合肥,230026;3.伊朗科学技术研究部,德黑兰,15875-6186,伊朗;4.安徽大学现代实验技术中心,合肥,230039
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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