分析化学2024，Vol.52Issue(2)：267-276,中插19-中插27,19.DOI:10.19756/j.issn.0253-3820.231383
利用三级质谱与二级质谱匹配策略鉴定丹参中酚酸类成分
Identification of Phenolic Acid Derivatives in Danshen Using MS3 and MS2 Spectra Matching Strategy
摘要
Abstract
"MS/MS spectrum to structure"plays a critical role in the confirmative identification of complicated matrices and is currently regarded as an extremely challenging endeavor.MS/MS information provides vital clues to structural identification.In this study,a strategy was proposed to facilitate unambiguous identification through matching MS3 with MS2 spectra.Initially,MS3 spectra of the featured ions(c-and y-type ions)generated by the decomposition of ester functional group in esters and the MS2 spectrum of the structural unit([M-H]-)were all captured on the Qtrap-MS platform equipped with two tandem-in-space collision cells,including the second quadrupole cell(q2)and linear ion trap(LIT)chambers(actually the third quadrupole unit).Subsequently,the MS/MS spectrum matching between MS3 spectra of the ester compound and MS2 spectra of the structural unit(s)were achieved.As a result,the findings corresponding to MS3 and MS2 spectra matching were summarized.Finally,based on HR-MS/MS information of total salvianolic acid derivatives(TSA),36 kinds of compounds were preliminarily identified through matching with literature information and database retrieval.The applicability of MS3 and MS2 spectra matching strategy was further justified by the confirmative identification of phenolic acid compounds(Rosmarinic acid and salvianolic acid B)in TSA.Above all,MS3 and MS2 spectra matching strategy was quite meaningful towards advancing"MS/MS spectrum to structure"analysis through recognizing and identifying featured fragment ions,and also provided inspiration and new insights for the structural characterization.关键词
多级质谱信息/三级质谱与二级质谱图谱匹配/酯类化合物/丹参总酚酸/结构鉴定Key words
MS/MS information/MS3 and MS2 spectra matching/Ester compounds/Total salvianolic acid derivatives/Structural identification引用本文复制引用
李菡,张珂,李婷,陈蔚,李军,屠鹏飞,赵云芳,宋月林..利用三级质谱与二级质谱匹配策略鉴定丹参中酚酸类成分[J].分析化学,2024,52(2):267-276,中插19-中插27,19.基金项目
国家自然科学基金项目(No.81973444)资助.Supported by the National Natural Science Foundation of China(No.81973444). （No.81973444）
