HR-LC–MS/MS–Orbitrap and GC–HRMS Analysis of Kanchanar Guggulu Extracts: A Comprehensive Phytochemical Dataset
Description
This dataset reports high-resolution metabolite profiling of Kanchanar Guggulu extracts using HR-LC–MS/MS–Orbitrap and GC–HRMS, providing detailed chemical characterization of phytoconstituents for applications in quality control, standardization, and drug discovery.
Files
Steps to reproduce
Kanchanar Guggulu samples were procured from a GMP-certified manufacturer and authenticated using standard quality control parameters. To ensure broad phytochemical coverage, two extraction methods were employed: aqueous cold maceration and hydroalcoholic cold maceration (ethanol:water, 50:50 v/v). For each method, powdered formulation (20 g) was macerated with 200 mL solvent under intermittent stirring for 8 hours followed by 16 hours standing at room temperature. Extracts were filtered using Whatman No. 42 filter paper, further clarified using 0.22 μm syringe filters, and concentrated using a rotary evaporator under reduced pressure. The dried extracts were stored at −20 °C until analysis. Phytochemical profiling was performed using High-Resolution Liquid Chromatography–Tandem Mass Spectrometry (HR-LC–MS/MS) on a Thermo Scientific Q Exactive Orbitrap system coupled with a Vanquish UHPLC, operated in both positive and negative ionization modes with a Heated Electrospray Ionization (HESI) source. Chromatographic separation was achieved using a gradient elution with 0.1% formic acid in water, methanol, and acetonitrile at a flow rate of 0.300 mL/min and column temperature of 40 °C. Data acquisition was performed in full MS and data-dependent MS/MS mode. Gas Chromatography–High Resolution Mass Spectrometry (GC–HRMS) was used for profiling volatile and semi-volatile constituents. Spectral data were processed and compounds were identified through comparison with standard databases including KEGG, HMDB, METLIN, LIPID MAPS, mzCloud, and NIST library. Key parameters such as retention time (RT), mass-to-charge ratio (m/z), molecular formula, and fragmentation patterns were recorded. Data processing and visualization were performed using Thermo Scientific Xcalibur software.
Institutions
- All India Institute of Ayurveda, New DelhiDelhi, New Delhi