An Innovative Strategy for Untargeted Mass Spectrometry Data Analysis: Rapid Chemical Profiling of the Medicinal Plant Terminalia chebula Using Ultra-High-Performance Liquid Chromatography Coupled with Q/TOF Mass Spectrometry–Key Ion Diagnostics–Neutral Loss Filtering
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| Publicado en: | Molecules vol. 30, no. 11 (2025), p. 2451 |
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| Otros Autores: | , , , |
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MDPI AG
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| Acceso en línea: | Citation/Abstract Full Text + Graphics Full Text - PDF |
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| 022 | |a 1420-3049 | ||
| 024 | 7 | |a 10.3390/molecules30112451 |2 doi | |
| 035 | |a 3217742925 | ||
| 045 | 2 | |b d20250101 |b d20251231 | |
| 084 | |a 231541 |2 nlm | ||
| 100 | 1 | |a Yu, Jia |u School of Ethnic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China; yu77@cdutcm.edu.cn | |
| 245 | 1 | |a An Innovative Strategy for Untargeted Mass Spectrometry Data Analysis: Rapid Chemical Profiling of the Medicinal Plant <i>Terminalia chebula</i> Using Ultra-High-Performance Liquid Chromatography Coupled with Q/TOF Mass Spectrometry–Key Ion Diagnostics–Neutral Loss Filtering | |
| 260 | |b MDPI AG |c 2025 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a Structural characterization of natural products in complex herbal extracts remains a major challenge in phytochemical analysis. In this study, we present a novel post-acquisition data-processing strategy—key ion diagnostics–neutral loss filtering (KID-NLF)—combined with ultra-high-performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UPLC-Q/TOF-MS) for systematic profiling of the medicinal plant Terminalia chebula. The strategy consists of four main steps. First, untargeted data are acquired in negative electrospray ionization (ESI−) mode. Second, a genus-specific diagnostic ion database is constructed by leveraging characteristic fragment ions (e.g., gallic acid, chebuloyl, and HHDP groups) and conserved substructures. Third, MS/MS data are high-resolution filtered using key ion diagnostics and neutral loss patterns (302 Da for HHDP; 320 Da for chebuloyl). Finally, structures are elucidated via detailed spectral analysis. The methanol extract of T. chebula was separated on a C18 column using a gradient of acetonitrile and 0.1% aqueous formic acid within 33 min. This separation enabled detection of 164 compounds, of which 47 were reported for the first time. Based on fragmentation pathways and diagnostic ions (e.g., m/z 169 for gallic acid, m/z 301 for ellagic acid, and neutral losses of 152, 302, and 320 Da), the compounds were classified into three major groups: gallic acid derivatives, ellagitannins (containing HHDP, chebuloyl, or neochebuloyl moieties), and triterpenoid glycosides. KID-NLF overcomes key limitations of conventional workflows—namely, isomer discrimination and detection of low-abundance compounds—by exploiting genus-specific structural signatures. This strategy demonstrates high efficiency in resolving complex polyphenolic and triterpenoid profiles and enables rapid annotation of both known and novel metabolites. This study highlights KID-NLF as a robust framework for phytochemical analysis in species with high chemical complexity. It also paves the way for applications in quality control, drug discovery, and mechanistic studies of medicinal plants. | |
| 653 | |a Data processing | ||
| 653 | |a Drug development | ||
| 653 | |a Mass spectrometry | ||
| 653 | |a Accuracy | ||
| 653 | |a Scientific imaging | ||
| 653 | |a Acids | ||
| 653 | |a Chromatography | ||
| 653 | |a Herbal medicine | ||
| 653 | |a Research & development--R&D | ||
| 653 | |a Identification | ||
| 653 | |a Phytochemicals | ||
| 653 | |a Quality control | ||
| 653 | |a Data analysis | ||
| 700 | 1 | |a Zhao, Xinyan |u School of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China; 19946734998@163.com (X.Z.); 18502828016@163.com (Y.H.) | |
| 700 | 1 | |a He Yuqi |u School of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China; 19946734998@163.com (X.Z.); 18502828016@163.com (Y.H.) | |
| 700 | 1 | |a Zhang, Yi |u School of Ethnic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China; yu77@cdutcm.edu.cn | |
| 700 | 1 | |a Tang, Ce |u School of Ethnic Medicine, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China; yu77@cdutcm.edu.cn | |
| 773 | 0 | |t Molecules |g vol. 30, no. 11 (2025), p. 2451 | |
| 786 | 0 | |d ProQuest |t Health & Medical Collection | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/3217742925/abstract/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text + Graphics |u https://www.proquest.com/docview/3217742925/fulltextwithgraphics/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text - PDF |u https://www.proquest.com/docview/3217742925/fulltextPDF/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |