天然产物的质谱智能解析研究
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摘要
串联质谱在鉴定天然产物的分子结构方面起着重要的作用.每一类天然产物,在串联质谱中除有常规的质谱裂解方式外,通常还具有因特定骨架类型而产生的特征裂解.因此可以通过天然产物各类成分的特征质谱裂解所产生的特征碎片离子(diagnostic ions)来确认该类天然产物的结构类型,然后再由常规的裂解方式来推测其周边可能的取代基团.基于以上思路,我们设计并构建了一种天然产物质谱智能解析软件SmartMass.
Tandem mass spectrometry(MS/MS) plays an important role in the screening and structural characterization of natural products. In addition to general fragmentations, chemicals sharing a same particular structure often produce a common characteristic fragmentation pattern under MS/MS experiments which represent a specific characteristic substructure. Therefore, the class of unknown natural products can be predicted by the diagnostic fragment ions based on MS/MS. The peripheral groups of the chemicals within a class could be inferred by general fragmentation pattern.Based on above mentioned concepts, SmartMass, a software program was developed and implemented for intelligent interpretation of natural products.
Tandem mass spectrometry(MS/MS) plays an important role in the screening and structural characterization of natural products. In addition to general fragmentations, chemicals sharing a same particular structure often produce a common characteristic fragmentation pattern under MS/MS experiments which represent a specific characteristic substructure. Therefore, the class of unknown natural products can be predicted by the diagnostic fragment ions based on MS/MS. The peripheral groups of the chemicals within a class could be inferred by general fragmentation pattern.Based on above mentioned concepts, SmartMass, a software program was developed and implemented for intelligent interpretation of natural products.
引文
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2 Smith RD,Loo JA,Edmonds CG,Barinaga CJ,Udseth HR.Anal Chem,1990,62:882–899
3 Newman DJ,Cragg GM.J Nat Prod,2016,79:629–661
4 Patridge E,Gareiss P,Kinch MS,Hoyer D.Drug Discovery Today,2016,21:204–207
5 Cragg GM,Newman DJ.BioChim Biophys Acta(BBA)-Gen Subj,2013,1830:3670–3695
6 Butler MS.Nat Prod Rep,2008,25:475
7 Newman DJ,Cragg GM.J Nat Prod,2007,70:461–477
8 Hall LD,Sanders JKM.J Am Chem Soc,1980,102:5703–5711
9 Verdier L,Sakhaii P,Zweckstetter M,Griesinger C.J Magn Reson,2003,163:353–359
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11 Cardellina JH,Munro MHG,Fuller RW,Manfredi KP,McKee TC,Tischler M,Bokesch HR,Gustafson KR,Beutler JA,Boyd MR.J Nat Prod,1993,56:1123–1129
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14 Kerns EH,Volk KJ,Hill SE,Lee MS.J Nat Prod,1994,57:1391–1403
15 Krauss M,Singer H,Hollender J.Anal Bioanal Chem,2010,397:943–951
16 龚晓云,熊行创,张四纯,方向,张新荣.中国科学:化学,2016,46:133–152
17 李海芳,张英,林金明.中国科学:化学,2014,44:777–783
18 王献,林树海,蔡宗苇.中国科学:化学,2014,44:724–731
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29 Yang XW,Yang J,Xu G.J Nat Prod,2017,80:108–113
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