Mechanistic insight into the kinetic fragmentation of norpinonic acid in the gas phase: an experimental and density functional theory (DFT) study

Norpinonic acid, a major product of β-pinene oxidation in the atmosphere, was studied to reveal its gas-phase fragmentation. Using tandem mass spectrometry (ER-CID) and quantum chemical calculations, two main pathways were found: decarboxylation (m/z 125) and loss of C4H6O (m/z 99). Further fragments (m/z 69, 57, 55) and proton transfer studies confirmed the ion structures, thereby enhancing the understanding of its role in secondary organic aerosol formation. The repository contains the original quantum chemical computational files from Gaussian.Please consult the Readme.txt file for additional information.

本研究以大气中β-蒎烯（β-pinene）氧化的主要产物——降蒎酸（Norpinonic acid）为对象，旨在揭示其气相碎裂机制。研究采用串联质谱（ER-CID）技术与量子化学计算方法，成功识别出两条主要碎裂路径：脱羧反应（对应质荷比m/z 125）与丢失C4H6O基团（对应质荷比m/z 99）。通过对后续产生的碎片离子（m/z 69、57、55）开展分析，并结合质子转移研究，证实了该类离子的结构，从而深化了对其在二次有机气溶胶（secondary organic aerosol, SOA）形成过程中所起作用的认知。本数据集仓库收录了来自Gaussian软件的原始量子化学计算文件。如需获取更多相关信息，请参阅Readme.txt文件。