Hydrogen-Deuterium Scrambling Based on Chemical Isotope Labeling Coupled with LC-MS: Application to Amine Metabolite Identification in Untargeted Metabolomics.,Analytical Chemistry

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Hydrogen-Deuterium Scrambling Based on Chemical Isotope Labeling Coupled with LC-MS: Application to Amine Metabolite Identification in Untargeted Metabolomics.
Analytical Chemistry ( IF 6.7 ) Pub Date : 2020-01-10 , DOI: 10.1021/acs.analchem.9b04512
Shu-Jian Zheng ₁ , Jie Zheng ₁ , Cai-Feng Xiong ₁ , Hua-Ming Xiao ₁ , Shi-Jie Liu ₁ , Yu-Qi Feng ₁

Affiliation

Identification of metabolites at the trace level in complex samples is still one of the major challenges in untargeted metabolomics. One formula in the metabolomic database is always corresponding to more than one candidate, which increases the difficulty and cost in the subsequent process of standard compound matching. In this study, we developed an effective method for amine metabolite identification by hydrogen-deuterium scrambling (HDS) based on chemical isotope labeling coupled with liquid chromatography-mass spectrometry (HDS-CIL-LC-MS). After d4-4-(N,N-dimethylamino)phenyl isothiocyanate (d4-DMAP) labeling, the labeled amine metabolites can produce HDS under collision-induced dissociation (CID). The HDS can effectively reflect the number of labile hydrogen atoms in amine metabolites and thus distinguish amine isomers with different functional groups. The developed HDS-CIL-LC-MS method was applied to the determination of amine metabolites in mice feces, in which the amine candidates obtained by the database based on chemical formula searching were reduced by 64% on average, which greatly reduces the cost of standard compound matching. Taken together, the developed HDS-CIL-LC-MS analysis was demonstrated to be a promising method for untargeted metabolomics and a novel strategy for deciphering tandem mass spectrometry (MS2) spectra.

中文翻译：

基于化学同位素标记和LC-MS的氢氘加扰：在非目标代谢组学中胺代谢物鉴定中的应用。

复杂样品中痕量水平代谢物的鉴定仍然是非靶向代谢组学的主要挑战之一。代谢组学数据库中的一个公式始终对应于一个以上的候选对象，这增加了后续标准化合物匹配过程的难度和成本。在这项研究中，我们开发了一种基于化学同位素标记与液相色谱-质谱联用（HDS-CIL-LC-MS）的氢氘加扰（HDS）识别胺代谢物的有效方法。d4-4-（N，N-二甲基氨基）苯基异硫氰酸酯（d4-DMAP）标记后，标记的胺代谢物可在碰撞诱导解离（CID）下产生HDS。HDS可以有效反映胺代谢物中不稳定氢原子的数量，从而区分具有不同官能团的胺异构体。改进的HDS-CIL-LC-MS方法用于小鼠粪便中胺代谢物的测定，数据库中基于化学式搜索得到的胺候选物平均减少了64％，大大降低了成本。标准化合物匹配。综上所述，开发的HDS-CIL-LC-MS分析被证明是一种用于无目标代谢组学的有前途的方法，也是一种解密串联质谱（MS2）光谱的新策略。其中基于化学式搜索的数据库所获得的胺候选物平均减少了64％，这大大降低了标准化合物匹配的成本。综上所述，开发的HDS-CIL-LC-MS分析被证明是一种用于无目标代谢组学的有前途的方法，也是一种解密串联质谱（MS2）光谱的新策略。其中基于化学式搜索的数据库所获得的胺候选物平均减少了64％，这大大降低了标准化合物匹配的成本。综上所述，开发的HDS-CIL-LC-MS分析被证明是一种用于无目标代谢组学的有前途的方法，也是一种解密串联质谱（MS2）光谱的新策略。

更新日期：2020-01-10

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