Summary of Study ST004299
This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench, https://www.metabolomicsworkbench.org, where it has been assigned Project ID PR002715. The data can be accessed directly via it's Project DOI: 10.21228/M8QC3B This work is supported by NIH grant, U2C- DK119886. See: https://www.metabolomicsworkbench.org/about/howtocite.php
| Study ID | ST004299 |
| Study Title | Mediterranean Quercus acorns as functional foods: Phytochemical profile, metabolomic insights, and nutritional potential |
| Study Type | Untargeted metabolomics |
| Study Summary | The genus Quercus has attracted increasing interest due to its potential for the valorization of underutilized natural resources. Most metabolomic studies to date have focused on Quercus ilex because of its ecological and economic importance in the Mediterranean basin; however, other Mediterranean Quercus species may also represent valuable sources of bioactive compounds. In this study, we collected acorns from eight Quercus species and analyzed their nutritional and phytochemical profiles. Classical biochemical assays based on colorimetric reactions were performed, together with near-infrared spectroscopy (NIRS) for rapid compositional analysis. We also determined the amino acid profiles and conducted untargeted metabolomic profiling using UHPLC-MS/MS after metabolite extraction. Our results revealed clear nutritional and metabolomic differences associated with leaf habit: evergreen and deciduous species displayed distinct metabolic signatures in their acorns. Despite these differences, the set of annotated metabolites showed a substantial number of compounds common to all species, highlighting Quercus acorns as a rich source of nutraceutical molecules, including several flavonoids, hydrolyzable tannins, cinnamic acids, coumarins, and terpenoids. |
| Institute | University of Cordoba |
| Department | Department of Biochemistry and Molecular Biology |
| Laboratory | AGR-164 |
| Last Name | Tienda-Parrilla |
| First Name | Marta |
| Address | Campus de Rabanales, Edificio C6 Severo Ochoa, Ctra. Madrid, Km 396. 14071 Córdoba, Spain |
| b72tipam@uco.es | |
| Phone | +34 634925272 |
| Submit Date | 2025-10-15 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzML |
| Analysis Type Detail | LC-MS |
| Release Date | 2025-10-20 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN007150 | AN007151 |
|---|---|---|
| Chromatography ID | CH005433 | CH005433 |
| MS ID | MS006845 | MS006846 |
| Analysis type | MS | MS |
| Chromatography type | Reversed phase | Reversed phase |
| Chromatography system | Waters Acquity | Waters Acquity |
| Column | Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um) | Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um) |
| MS Type | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive Orbitrap | Thermo Q Exactive Orbitrap |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | Peak Area | Peak Area |
MS:
| MS ID: | MS006845 |
| Analysis ID: | AN007150 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | MS detection was performed with the Q Exactive Orbitrap mass spectrometer operating in positive and negative polarities. HESI source parameters in positive mode were spray voltage, 3.5 kV; S-lens RF level, 50; capillary temperature, 320 °C; sheath and auxiliary gas flow, 60 and 25, respectively (arbitrary units); and probe heater temperature, 400 ºC. For negative ion mode, all parameters remained the same except that the spray voltage was set to -3.0 kV. Xcalibur v.4.3 software was used for instrument control and data acquisition. A Full Scan MS method was acquired at a resolution of 70,000 (full width half maximum, FWHM at m/z 200) and a data dependent acquisition MS2 method was acquired at resolution 70,000 and 17,500 (FWHM at m/z 200) for Full Scan and Product Ion Scan, respectively, fragmenting the five most abundant precursor ions per MS scan (Top5). Full Scan MS and data dependent acquisition MS2 methods were acquired in positive and negative modes, and mass range used for both experiments was 70 – 1,050 m/z. Additionally, for continuous quality assurance and to promote confidence in the data, quality control (QC) mix was prepared using equal volumes of all samples and was injected after every six samples during the batch processing along with methanol as a blank run to correct for a drift of the raw signal intensity during the analysis. Moreover, the QC samples were analysed in a data-dependent (dd-MS2/dd-SIM) manner for feature annotation. All acquired data were exported by Xcalibur software to be analysed by the Compound Discoverer v3.2 software (Thermo Fisher Scientific, Bremen, Germany) |
| Ion Mode: | POSITIVE |
| MS ID: | MS006846 |
| Analysis ID: | AN007151 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | MS detection was performed with the Q Exactive Orbitrap mass spectrometer operating in positive and negative polarities. HESI source parameters in positive mode were spray voltage, 3.5 kV; S-lens RF level, 50; capillary temperature, 320 °C; sheath and auxiliary gas flow, 60 and 25, respectively (arbitrary units); and probe heater temperature, 400 ºC. For negative ion mode, all parameters remained the same except that the spray voltage was set to -3.0 kV. Xcalibur v.4.3 software was used for instrument control and data acquisition. A Full Scan MS method was acquired at a resolution of 70,000 (full width half maximum, FWHM at m/z 200) and a data dependent acquisition MS2 method was acquired at resolution 70,000 and 17,500 (FWHM at m/z 200) for Full Scan and Product Ion Scan, respectively, fragmenting the five most abundant precursor ions per MS scan (Top5). Full Scan MS and data dependent acquisition MS2 methods were acquired in positive and negative modes, and mass range used for both experiments was 70 – 1,050 m/z. Additionally, for continuous quality assurance and to promote confidence in the data, quality control (QC) mix was prepared using equal volumes of all samples and was injected after every six samples during the batch processing along with methanol as a blank run to correct for a drift of the raw signal intensity during the analysis. Moreover, the QC samples were analysed in a data-dependent (dd-MS2/dd-SIM) manner for feature annotation. All acquired data were exported by Xcalibur software to be analysed by the Compound Discoverer v3.2 software (Thermo Fisher Scientific, Bremen, Germany) |
| Ion Mode: | NEGATIVE |
