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苏丹红染料在四极杆/静电场轨道阱高分辨质谱中的离子化与裂解规律研究
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陈树兵,余晓玲,李双,方科益,余晓琴,韩超 1.宁波海关技术中心2.四川省食品药品检验检测院3.浙江树人大学生物与环境工程学院 
基金项目:浙江省基础公益研究计划项目(LGN18B050002);原宁波出入境检验检疫局科技研究项目(甬K04-2017)
中文摘要:通过四极杆/静电场轨道阱高分辨质谱直接采集碎裂片段的高准确度质量数(分辨率>70 000,m/z 200),并通过元素模拟得到碎片离子的元素组成,探究了苏丹红Ⅰ、Ⅱ、Ⅲ、Ⅳ的裂解规律。结果表明:因分子结构中羟基基团的存在,使得苏丹红类物质极易被质子化,更易形成[M+H]+;裂解集中在偶氮基团附近:①偶氮键邻位酚羟基(供H基团)的存在导致化合物结构重排,由烯醇式变成腙酮式,H迁移至N原子上,高键能的偶氮键(—N‖N—)重排为氮氮单键(—NH—N‖),使N—N键易于断裂;②偶氮键邻位不含供H体,不会发生迁移,高键能的偶氮键(—N‖N—)保持不变,碎片离子主要通过两侧的C—N键断裂形成;③在高碰撞能下,存在化学键同时断裂,以及萘环开环裂解,含有多个偶氮基团的碎片离子也更为丰富。通过直接进样的方式确定4种苏丹红染料的最佳电离方式和质谱裂解规律,为偶氮类化合物的快速鉴定提供了依据。
中文关键词:苏丹红染料  质谱裂解规律  四极杆/静电场轨道阱高分辨质谱
 
Study on Ionization and Fragmentation Law of 4 Sudan Red Dyes by Quadrupole/Electrostatic Field Orbitrap High Resolution Mass Spectrometry(Q-Orbitrap-HRMS)
Abstract:The high accuracy mass number of fragmentation fragments(resolution>70 000,m/z 200) was obtained by quadrupole/electrostatic field orbitrap high resolution mass spectrometry(Q-Orbitrap-HRMS),and the element composition was obtained by element simulation,and then the fragmentation law for Sudan red Ⅰ,Ⅱ,Ⅲ and Ⅳ was investigated.Results showed that the existence of hydroxyl groups in molecular structure could easily be protonated to form [M+H]+,and the cracking process occurs in the vicinity of azo groups:First,the presence of azo-conjugated o-phenol hydroxyl group(H group) leads to rearrangement of compound structure from enol to hydrazone,where H is transferred to N atom,and the high bond azo bond(—N‖N—) is rearranged to nitrogen single bond(—NH—N‖).Second,no migration occurs as the azo bond is ortho free for H,while the azo bond(—N‖N—) with high bond energy remains unchanged,and the fragment ions are formed by breaking the C—N bonds on both sides.Third,in high impact energy,there exist simultaneous cleavage of the chemical bond and open-loop cleavage of the ring-ring,and the fragment ions containing a plurality of azo groups are also richer.The best ionization mode and mass spectrum fragmentation law for the four Sudan Red dyes were determined by direct injection,which provided a basis for the rapid identification of such compounds.
Key Words:Sudan Red dyes  mass spectrum fragmentation law  quadrupole/electrostatic field orbitrap high resolution mass spectrometry(Q-Orbitrap-HRMS)
引用本文:陈树兵,余晓玲,李双,方科益,余晓琴,韩超.苏丹红染料在四极杆/静电场轨道阱高分辨质谱中的离子化与裂解规律研究[J].分析测试学报,2020,39(9):1143-1148.
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