Rapid Dereplication of Bioactive Compounds in Plant and Food Extracts using Liquid Chromatography-Electrospray-Tandem Mass Spectrometry

Akhtar, N, Khadim, A, Jeelani, SUY, Zareena, B, Ali, A, EL-Seedi, HR, Sarker, S ORCID: 0000-0003-4038-0514, Ramzan, M and Musharraf, SG Rapid Dereplication of Bioactive Compounds in Plant and Food Extracts using Liquid Chromatography-Electrospray-Tandem Mass Spectrometry. Analytical Science Advances. (Accepted)

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Abstract

High-throughput screening and identification of common phytochemicals are crucial for lead optimization, drug development, and investigation of metabolic pathways in complex herbal extracts. The available databases contain a huge number of compounds, making it challenging and time-consuming to dereplicate valuable compounds. Therefore, the current study aimed to develop an in-house mass spectral library for the rapid dereplication of thirty-one commonly occurring natural products from different classes using liquid chromatography-electrospray ionization-tandem mass spectrometry (LC-ESI-MS/MS). 31 standards were grouped into two different pools, and each pool was analyzed under uniformly optimized conditions in positive ionization mode. A pooling strategy based on log P values and exact masses was adopted to minimize the co-elution and the presence of isomers in the same pool. The MS/MS features of each compound were acquired using [M + H]+ and/or [M + Na]+ adducts at 25.5-62 eV range as average collision energy and 10, 20, 30, and 40 eV as individual collision energies. The names, molecular formulae, exact masses with <5 ppm error, MS, and MS/MS features of analyzed reference compounds were used to construct the MS/MS library. The developed MS/MS library was efficiently used for the rapid dereplication and validation of thirty-one compounds in fifteen different food and plant sample extracts. The MS data of 31 reference standards have been submitted to the MetaboLights online database (MTBLS9587). The developed library will be beneficial for the rapid dereplication of biologically valuable compounds in a variety of herbal formulations and food samples.

Item Type:	Article
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Pharmacy and Biomolecular Sciences
Publisher:	Wiley
Date of acceptance:	31 July 2025
Date Deposited:	01 Aug 2025 09:59
Last Modified:	01 Aug 2025 10:00
URI:	https://researchonline.ljmu.ac.uk/id/eprint/26882

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