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A Strategy Combining Higher Energy C-Trap Dissociation with Neutral Loss- and Product Ion-Based MSn Acquisition for Global Profiling and Structure Annotation of Fatty Acids Conjugates

文献类型：期刊论文

作者Bi, Qi-rui1,2; Hou, Jin-jun2; Yang, Min2; Shen, Yao2; Qi, Peng2; Feng, Rui-hong2; Dai, Zhuo2; Yan, Bing-peng1,2; Wang, Jian-wei1,2; Shi, Xiao-jian1,2
刊名JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
出版日期2017-03
卷号28期号:3页码:443-451
关键词Neutral loss based Ms-3 acquisition Product ion based Ms-4 acquisition Fatty acid conjugates Venenum bufonis Higher-energy C-trap dissociation Linear ion-trap quadrupole Orbitrap mass spectrometry
ISSN号1044-0305
DOI10.1007/s13361-016-1558-y
文献子类Article
英文摘要Fatty acids conjugates (FACs) are ubiquitous but found in trace amounts in the natural world. They are composed of multiple unknown substructures and side chains. Thus, FACs are difficult to be analyzed by traditional mass spectrometric methods. In this study, an integrated strategy was developed to global profiling and targeted structure annotation of FACs in complex matrix by LTQ Orbitrap. Dicarboxylic acid conjugated bufotoxins (DACBs) in Venenum bufonis (VB) were used as model compounds. The new strategy (abbreviated as HPNA) combined higherenergy C-trap dissociation (HCD) with product ion-(PI), neutral loss-(NL) based MSn (n = 3) acquisition in both positive-ion mode and negative-ion mode. Several advantages are presented. First, various side chains were found under HCD in negative-ion mode, which included both known and unknown side chains. Second, DACBs with multiple side chains were simultaneously detected in one run. Compared with traditional quadrupole-based mass method, it greatly increased analysis throughput. Third, the fragment ions of side chain and steroids substructure could be obtained by PI-and NL-based MSn acquisition, respectively, which greatly increased the accuracy of the structure annotation of DACBs. In all, 78 DACBs have been discovered, of which 68 were new compounds; 25 types of substructure formulas and seven dicarboxylic acid side chains were found, especially five new side chains, including two saturated dicarboxylic acids [(azelaic acid (C-9) and sebacic acid (C-10)] and three unsaturated dicarboxylic acids (u-C-8, u-C-9, and u-C-10). All these results greatly enriched the structures of DACBs in VB.
WOS关键词TANDEM MASS-SPECTROMETRY ; COLLISION-INDUCED DISSOCIATION ; LIQUID-CHROMATOGRAPHY ; VENENUM BUFONIS ; BUFADIENOLIDES ; STEROIDS ; SKIN ; TOAD ; IDENTIFICATION ; EFFICIENT
资助项目National Science and Technology Major Project for Major Drug Development[81530095] ; National Science and Technology Major Project for Major Drug Development[2014ZX09304-307-001-007] ; Strategic Priority Research Program of the Chinese Academy of Sciences[XDA12020348]
WOS研究方向Biochemistry & Molecular Biology ; Chemistry ; Spectroscopy
语种英语
WOS记录号WOS:000398111400006
出版者SPRINGER
源URL[http://119.78.100.183/handle/2S10ELR8/272759]  
专题上海中药现代化研究中心
通讯作者Wu, Wan-ying; Guo, De-an
作者单位1.China Pharmaceut Univ, Coll Tradit Chinese Med, Nanjing 210009, Jiangsu, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai Res Ctr Modernizat Tradit Chinese Med, Natl Engn Lab TCM Standardizat Technol, Haike Rd 501, Shanghai 201203, Peoples R China;
推荐引用方式
GB/T 7714		 Bi, Qi-rui,Hou, Jin-jun,Yang, Min,et al. A Strategy Combining Higher Energy C-Trap Dissociation with Neutral Loss- and Product Ion-Based MSn Acquisition for Global Profiling and Structure Annotation of Fatty Acids Conjugates[J]. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,2017,28(3):443-451.
APA Bi, Qi-rui.,Hou, Jin-jun.,Yang, Min.,Shen, Yao.,Qi, Peng.,...&Guo, De-an.(2017).A Strategy Combining Higher Energy C-Trap Dissociation with Neutral Loss- and Product Ion-Based MSn Acquisition for Global Profiling and Structure Annotation of Fatty Acids Conjugates.JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,28(3),443-451.
MLA Bi, Qi-rui,et al."A Strategy Combining Higher Energy C-Trap Dissociation with Neutral Loss- and Product Ion-Based MSn Acquisition for Global Profiling and Structure Annotation of Fatty Acids Conjugates".JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY 28.3(2017):443-451.

入库方式： OAI收割

来源：上海药物研究所

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