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            引用本文:   管朋維, 宋青青, 張珂, 李婷, 李瑋, 屠鵬飛, 李軍, 宋月林. 在線能量分辨質譜結合量子化學計算分析山奈素的多級質譜行為. 分析化學, 2020, 48(10): 1428-1433. doi:  10.19756/j.issn.0253-3820.201192 [復制]

            Citation:   GUAN Peng-Wei , SONG Qing-Qing , ZHANG Ke , LI Ting , LI Wei , TU Peng-Fei , LI Jun , SONG Yue-Lin . Investigation of Tandem Mass Spectrometric Behavior of Kaempferide by Online Collision Energy-resolved Mass Spectrometry-Structural Calculation. Chinese Journal of Analytical Chemistry, 2020, 48(10): 1428-1433. doi: 10.19756/j.issn.0253-3820.201192 [復制]

            在線能量分辨質譜結合量子化學計算分析山奈素的多級質譜行為

            通訊作者:  宋月林, syltwc2005@163.com

            收稿日期: 2020-04-09

            基金項目: 本文系國家重點研發計劃項目(No.2018YFC1707300)、國家自然科學基金項目(Nos.81773875,81530097)、中國科協青年人才托舉工程項目(No.2017QNRC001)和北京中醫藥大學青年科學家培育計劃項目(No.BUCM-2019-QNKXJB006)資助

            Investigation of Tandem Mass Spectrometric Behavior of Kaempferide by Online Collision Energy-resolved Mass Spectrometry-Structural Calculation

            Corresponding author:  SONG Yue-Lin , syltwc2005@163.com

            Received Date:  2020-04-09

            Fund Project:  This work was supported by the National Key Research and Development Plan (No. 2018YFC1707300), the National Natural Science Foundation of China (Nos. 81773875, 81530097), the Young Elite Scientists Sponsorship Program by CAST (No. 2017QNRC001) and the Young Scientist Program by Beijing University of Chinese Medicine (No. BUCM-2019-QNKXJB006).

            在多級質譜中,母離子碎裂成子離子的實質是在氣態情況下,較高能量的中性氣體分子與離子發生碰撞,轉移能量,使化學鍵發生斷裂。利用在線能量分辨質譜(Online ER-MS),逐步改變碰撞能,可以觀察到子離子信號產生和消失的過程,結合量子化學計算可以準確歸屬子離子信號。本研究以黃酮類化合物山奈素為例,對其多級質譜行為進行深入分析。在串聯離子阱-飛行時間質譜正離子模式下,母離子m/z 301.0712([M+H]+)主要通過自由基裂解和Retro-Diels-Alder裂解(RDA裂解)生成子離子m/z 286.0518、272.0454、165.0155、161.0573、153.0192和139.0381。為了闡明關鍵離子m/z 161.0573的來源,在三重四極桿質譜中構建離子對m/z 301>161,進一步派生出一組擬離子對(PITs),對應一組遞進式的碰撞能,利用多反應檢測模式采集各擬離子對的相對峰面積,繪制裂解曲線。裂解曲線呈"M"型,表明m/z 161.0573有兩種生成方式。結合結構計算推斷"M"型裂解曲線的第一波峰由低裂解能的C環雜環裂解斷裂1,4鍵繼而中性丟失CH4產生,第二波峰由高裂解能的C環RDA裂解斷裂0,4鍵繼而中性丟失CH3OH產生。通過在線能量分辨質譜與量子化學計算的結合可以對化合物的多級質譜行為進行深入分析。

            關鍵詞:   在線能量分辨質譜, 山奈素, Retro-Diels-Alder裂解, 裂解曲線
            Key words:   Online collision energy-resolved mass spectrometry, Kaempferide, Retro-Diels-Alder dissociation, Breakdown graph
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            在線能量分辨質譜結合量子化學計算分析山奈素的多級質譜行為

            管朋維, 宋青青, 張珂, 李婷, 李瑋, 屠鵬飛, 李軍, 宋月林

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