Characterization of potential bitterness critical quality attributes in Xiaoer Ganmao Oral Liquid based on UHPLC-LTQ-Orbitrap MSn
- VernacularTitle:基于UHPLC-LTQ-Orbitrap MS
n 技术的小儿感冒口服液潜在苦味关键质量属性研究 - Author:
Xiao-meng WANG
1
;
Ying LU
1
;
Xiao-yan HU
1
;
Jin-chen MA
1
;
Xin-yu GUO
1
;
Yan-yu HAN
1
;
Jing WANG
1
;
Xiao-meng ZHANG
1
;
Ming-shuang LI
1
;
Nan LI
1
;
Xing-xing DAI
1
;
Lu YAO
2
;
Jing DU
2
;
Zhi-sheng WU
1
Author Information
- Publication Type:Research Article
- Keywords:
critical quality attribute;
UHPLC-LTQ-Orbitrap MS
n ; bitterness; mass spectrometry - From: Acta Pharmaceutica Sinica 2023;58(10):2882-2889
- CountryChina
- Language:Chinese
-
Abstract:
To identify the bitter compounds of real-world Xiaoer Ganmao Oral Liquid sugar-free intermediates, an integrated strategy has been developed by using ultra-high performance liquid chromatography with linear ion trap-Orbitrap mass spectrometry (UHPLC-LTQ-Orbitrap MS
n ) method and BitterX database prediction. The chromatographic operating conditions were as follows, chromatographic column: Acquity UPLC BEH C18 (100 mm × 2.1 mm, 1.7 μm), mobile phase: 0.1% formic acid-water solution (A)-acetonitrile (B) with gradient elution. The data were collected in positive and negative ion modes, respectively. The accurate molecular mass and structural information of the target compounds were obtained based on quasi-molecular ions and fragmentation ions provided by high-resolution mass spectrometry. The compounds were identified by combining retention time, reference substances, reports, and other relevant data, and a total of 57 constituents including flavonoids, alkaloids, and phenylpropanoids were finally identified. Further, the BitterX database was used to predict binding probability of compounds to bitter receptors and identify potential bitter critical quality attributes, finally 33 potential bitter compounds, including kukoamine A and linarin, were predicted. This study comprehensively characterized the material basis of Xiaoer Ganmao Oral Liquid sugar-free intermediates, it provides an effective method for bitter compound screening and a reference for further improving the undesirable taste of Xiaoer Ganmao Oral Liquid.
