CHINESE JOURNAL OF MEDICINAL GUIDE >
Analysis of Chemical Constituents in Xinmaishuyihao Oral Solution by UPLC-Q-TOF-MS
Guangxi Liuzhou 545000， China；
2.Liuzhou Key Laboratory for Preparation Development of Chinese Materia Medica（Zhuang and Yao）， Guangxi Liuzhou 545000， China；
3.Liuzhou Engineering Research Center for Preparation Technology ofChinese Materia Medica （Zhuang and Yao）， Guangxi Liuzhou 545000，China；
4.College of Pharmacy ，Guizhou University of Traditional Chinese Medicine， Guizhou Guiyang 550025， ChinaReceived date: 2024-11-01
Revised date: 2025-10-25
Accepted date: 2025-12-24
Online published: 2026-01-26
Objective： To analyze and identify the chemical constituents in Xinmaishuyihao oral solution by ultra-performance liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry （UPLC-Q-TOF-MS）.Methods： The Chromatographic separation was performed using an ACQUITY UPLC-BEH C18 column （2.1 mm × 100 mm， 1.8 μm） and the gradient elution mobile phase was 0.1% acetonitrile （A）-0.1% formic acid aqueous solution （B）. The flow rate was 0.4 mL·min-1， the temperature of column was maintained at 40 ℃ and the injection volume was 2 μL. The Q-TOF-MS and electrospray ionization （ESI） source was applied for the qualitative analysis under the negative ion modes and the full mass scan range of m/z 50-1700. The capillary voltage was 3500 V. The atomizer pressure was 40 psi. The atomization temperature was 600 ℃. The cracking voltage was 135 V. The cone hole voltage was 65 V. The drying gas temperature was 300 ℃， and the drying gas flow rate was 8 L·min-1. Through systematic testing， information such as the liquid chromatography retention time， precise molecular mass of quasi molecular ion peaks， and secondary fragment ions of the compounds was obtained using Qualitative Analysis 10.0 software. At the same time， the compounds were identified and analyzed by combining relevant literature reports， mass spectrometry fragmentation patterns， and information from databases such as ChemSpider， MassBank， and PubChem. Classify each compound based on information from CNKI、TCMSP、TTD、the Huayuan website、SCI-HUB database and relevant literature.Results： The preparation was qualitatively analyzed by UPLC-Q-TOF-MS， and a total of 21 chemical constituents were identified from the 32 compounds analyzed. These include 7 organic acids， 6 phenolic acids， 2 flavonoids， 1 aliphatic polyester， 1 phenolic glycoside， 1 monoterpene glycoside， 1 diester， 1 ethyl ester， and 1 terpenoid. At the same time， various chemical components were classified， including 9 from Salvia miltiorrhiza， 5 from Paeonia radix alba， 3 from Schisandra chinensis fructus， 2 from Pseudostellariae radix， 1 from Ophiopogonis radix， 2 from Ziziphi spinosae semen， 1 from Angelica sinensis radix， and 2 from Poria cocos.Conclusion： This method can rapidly and accurately identify and analyze the chemical constituents in Xinmaishuyihao oral solution， providing experimental basis for the material basis and quality control research of this preparation.
ZHANG Ya zhou
.
Analysis of Chemical Constituents in
Xinmaishuyihao Oral Solution by UPLC-Q-TOF-MS
［1］ 贺奥城，郎一帆，智超，等.基于UPLC-Q-TOF-MS/MS的显齿蛇葡萄化学成分分析［J］.中药材，2024，47（8）：1986-1994.
［2］ 陈荷莹，金晨，徐博伦，等.基于UPLC-Q-TOF-MS/MS技术对牛尾菜甾体皂苷类化学成分及其质谱裂解规律的分析［J］中药材，2023，46（5）：1188-1196.
［3］ 肖观林，陈伟韬，钟惠娴，等.基于UPLC-Q-TOF-MS/MS快速分析白虎汤中的化学成分［J］.中药材，2022，45（11）：2656-2663.
［4］ 贾志鑫，丛诗语，潘明霞，等.基于UPLC-Q-TOF-MS的速效救心丸化学成分定性分析［J］.药物评价研究，2023，46（2）：330-341.
［5］ 麦琬婷，章波，陆建媚，等.超高效液相色谱-四级杆飞行时间串联质谱分析白背叶全成分［J］.医药导报，2023，42（4）：529-535.
［6］ 孟祎，赵伊君，薛志鹏，等.基于HPLC-Q-TOF-MS技术的柳叶鼠李化学成分分析［J］.中南药学，2024，22（1）：78-85.
［7］ 张云，茅向军，詹学雄，等.基于UPLC-Q-TOF-MS/MS技术的玉蝴蝶祛斑膏化学成分分析［J］.中南药学，2023，21（12）：3226-3233.
［8］ 权佳，孙国栋，张韵琦，等.基于UPLC-Q-TOF-MS/MS法分析黄花菜的化学成分［J］.中南药学，2023，21（3）：637-646.
［9］ 吴晓莹，张安然，杨丹阳，等.基于UPLC-Q-TOF-MS分析白术及其不同炮制品化学成分及其差异［J］.时珍国医国药，2023，34（10）：2395-2403.
［10］ 周洁，汤维维，陈君.基于UPLC-QTOF-MS/MS法的茅苍术与北苍术化学成分分析［J］.药学与临床研究，2020，28（5）：321-328.
［11］ Fernández-Fernández R， López-Martínez JC， Romero-González R， et al. Simple LC-MS determination of citric and malic acids in fruits and vegetables［J］.Chromatographia， 2010，72（1-2）：55-62.
［12］ Kapoor B， Kapoor D， Gautam S， et al. Dietary polyunsaturated fatty acids （PUFAs）：uses and potential health benefits［J］.Curr Nutr Rep， 2021，10（3）：232-242.
［13］ Choi JH， Lee DU. Practical synthesis of novel citryl glycoside， the component of the rhizomes of gastrodia elata［J］.Bulletin of the Korean Chemical Society， 2008，29（10）：2051-2053.
［14］ Segarra G， Jáuregui O， Casanova E， et al. Simultaneous quantitative LC-ESI-MS/MS analyses of salicylic acid and jasmonic acid in crude extracts of Cucumis sativus under biotic stress［J］.Phytochemistry， 2006，67（4）：395-401.
［15］ Zhang K， Zuo Y. GC-MS determination of flavonoids and phenolic and benzoic acids in human plasma after consumption of cranberry juice［J］.J Agric Food Chem， 2004，52（2）：222-227.
［16］ Xiao C， Wu M， Chen Y， et al. Revealing metabolomic variations in Cortex Moutan from different root parts using HPLC-MS method［J］.Phytochem Anal， 2015，26（1）：86-93.
［17］ Müller L， Reinnig MC， Naumann KH， et al. Formation of 3-methyl-1，2，3-butanetricarboxylic acid via gas phase oxidation of pinonic acid—a mass spectrometric study of SOA aging［J］.Atmospheric Chemistry & Physics， 2012， 12（3）：1483-1496.
［18］ Chen X， Xu L， Guo S， et al. Profiling and comparison of the metabolites of diosmetin and diosmin in rat urine，plasma and feces using UHPLC-LTQ-Orbitrap MSn［J］.J Chromatog B Analyt Technol Biomed Life Sci， 2019，11（24）：58-71.
［19］ 屠燕，孙连娜，董志颖，等.基于UPLC-QTOF-MS技术分析不同产地丹参药材化学成分的差异［J］.中药材，2021，44（6）：1337-1342.
［20］ Li LN. Water soluble active components of Salvia miltiorrhiza and related plants［J］.Journal of Chinese Pharmaceutical Sciences， 1997，6（2）：57-64.
［21］ Zhang HJ， Li LN. Salvianolic acid I： a new depside from Salvia cavaleriei［J］.Planta Medica， 1994，60（1）：70-72.
［22］ Pan Y， Gao Z， Huang XY， et al. Chemical and biological comparison of different parts of Paeonia suffruticosa （Mudan） based on LCMS-IT-TOF and multi-evaluation in vitro［J］.Industrial Crops & Products， 2020，144：112028.
［23］ Xu Y， Wu F， Yao Z， et al. Synthesis of quinoxaline 1，4-di-N-oxide analogues and crystal structure of 2-carbomethoxy-3-hydroxyquinoxaline-di-N-oxide［J］.Molecules， 2011，16（8）：6894-6901.
［24］ 于博学.GC/MS法测定食醋中对羟基苯甲酸乙酯、对羟基苯甲酸丙酯［J］.黑龙江环境通报，2011，35（2）：40-43.
［25］ Ge P， Wen L， Wang X， et al. Rapidly identify compounds from Danshen by using ultra-high-performance liquid chromatography coupled with linear ion trap-orbitrap mass spectrometer and predict its mechanisms of intervening thrombotic diseases［J］.Journal of Liquid Chromatography & Related Technologies， 2019， 42（5-6）：115-121.
［26］ Iranshahi M， Arfa P， Ramezani M， et al. Sesquiterpene coumarins from Ferula szowitsiana and in vitro antileishmanial activity of 7-prenyloxycoumarins against promastigotes［J］.Phytochemistry， 2007， 68（4）：554-561.
［27］ 蔡嵘鑫.基于UPLC-ESI-Q-TOF-MS/MS技术研究中药酚酸RAF抗氧化机制［D］.广州：广州中医药大学，2020.
［28］ 刘彦玲，刘传鑫，田悦，等.基于UPLC-Q-TOF/MS的渴络欣胶囊化学成分研究［J］.药物评价研究，2019， 42（4）：622-629.
/
| 〈 |
|
〉 |