In-depth profiling of carboxyl compounds in Chinese Baijiu based on chemical derivatization and ultrahigh-performance liquid chromatography coupled to high-resolution mass spectrometry

Xiaoyu Xie; Xin Lu; Xiuqiong Zhang; Fujian Zheng; Di Yu; Chao Li; Sijia Zheng; Bo Chen; Xinyu Liu; Ming Ma; Guowang Xu

doi:10.1016/j.fochx.2022.100440

In-depth profiling of carboxyl compounds in Chinese Baijiu based on chemical derivatization and ultrahigh-performance liquid chromatography coupled to high-resolution mass spectrometry

Food Chem X. 2022 Sep 7:15:100440. doi: 10.1016/j.fochx.2022.100440. eCollection 2022 Oct 30.

Authors

Xiaoyu Xie^{1

2}, Xin Lu^{2

3}, Xiuqiong Zhang², Fujian Zheng², Di Yu^{2

3}, Chao Li^{2

4}, Sijia Zheng², Bo Chen¹, Xinyu Liu^{2

3}, Ming Ma¹, Guowang Xu^{2

3}

Affiliations

¹ Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), Key Laboratory of Phytochemical R&D of Hunan Province, Hunan Normal University, Changsha 410081, China.
² CAS Key Laboratory of Separation Science for Analytical Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China.
³ Liaoning Province Key Laboratory of Metabolomics, Dalian 116023, China.
⁴ School of Computer Science & Technology, Dalian University of Technology, Dalian 116024, China.

Abstract

Carboxyl compounds have a significant influence on the flavor of Chinese Baijiu. However, because of the structural diversity and low concentration, the deep profiling of carboxyl compounds in Chinese Baijiu is still challenging. In this work, a systematic method for comprehensive analysis of carboxyl compounds in Chinese Baijiu was established. After derivatized under optimized conditions, 197 p-dimethylaminophenacyl bromide-derived carboxylic compounds were annotated by multidimensional information including accurate mass, predicted t_R, in-silico MS/MS, and diagnostic ions for the first time. In addition, 48 of the 197 carboxyl compounds were positively identified, and three of them were newly identified in Chinese Baijiu. Moreover, we found the number and the concentration of carboxyl compounds in sauce-flavor Baijiu were more abundant than in strong-flavor Baijiu. This work provides a novel method for the analysis of carboxyl compounds in Baijiu and other complex samples.

Keywords: Carboxyl compounds; Chemical derivatization; Chinese Baijiu; High-coverage analysis; High-resolution mass spectrometry.