Complete structural elucidation of natural products is commonly performed by nuclear magnetic resonance spectroscopy (NMR), but annotating compounds to most likely structures using high-resolution tandem mass spectrometry is a faster and feasible first step. The CASMI contest 2016 (Critical Assessment of Small Molecule Identification) provided spectra of eighteen compounds for the best manual structure identification in the natural products category. High resolution precursor and tandem mass spectra (MS/MS) were available to characterize the compounds. We used the Seven Golden Rules, Sirius2 and MS-FINDER software for determination of molecular formulas, and then we queried the formulas in different natural product databases including DNP, UNPD, ChemSpider and REAXYS to obtain molecular structures. We used different in-silico fragmentation tools including CFM-ID, CSI:FingerID and MS-FINDER to rank these compounds. Additional neutral losses and product ion peaks were manually investigated. This manual and time consuming approach allowed for the correct dereplication of thirteen of the eighteen natural products.

中文翻译：

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使用高分辨率串联质谱法对天然化合物进行重复复制的策略。

天然产物的完整结构解析通常是通过核磁共振波谱（NMR）进行的，但是使用高分辨率串联质谱法将化合物注释到最可能的结构上是更快，可行的第一步。2016年CASMI竞赛（小分子鉴定的关键评估）提供了18种化合物的光谱，以实现天然产物类别中最佳的手动结构鉴定。高分辨率前体质谱和串联质谱（MS / MS）可用于表征化合物。我们使用七个黄金法则，Sirius2和MS-FINDER软件确定分子式，然后在包括DNP，UNPD，ChemSpider和REAXYS在内的不同天然产物数据库中查询该分子式以获得分子结构。我们使用了不同的计算机内碎片处理工具，包括CFM-ID，CSI：FingerID和MS-FINDER对这些化合物进行排名。手动研究了其他中性损失和产物离子峰。这种手动且费时的方法允许正确复制18种天然产品中的13种。