Summary of Study ST003708
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 PR002302. The data can be accessed directly via it's Project DOI: 10.21228/M82R84 This work is supported by NIH grant, U2C- DK119886.
See: https://www.metabolomicsworkbench.org/about/howtocite.php
This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.
| Study ID | ST003708 |
| Study Title | Phytochemical analysis of Quercus ilex nuts revealed high variability, nutritional and nutraceutical value. |
| Study Type | Untargeted metabolomics |
| Study Summary | In recent years, new feeding systems based on non-conventional crops have been gaining in popularity. Holm oak is a non-domesticated forest species and very dominant in the Mediterranean Basin. Its fruit, the acorn, is under study due to its high nutritional and nutraceutical value. However, the Quercus ilex species presents a great natural variability, producing fruits with very different qualities. Therefore, in this work, 14 individuals distributed in different locations have been selected to characterise their metabolomic profile and to identify bioactive compounds of interest in different industries and compounds that have been previously associated with specific flavours. The acorns have not been previously classified as there are no specialised tasters. The results obtained may be of great value in laying the foundations for the nutritional potential of acorns and may be complemented by other chemical analyses and future studies looking for bittersweet acorns. |
| Institute | University of Cordoba |
| Department | Department of Biochemistry and Molecular Biology |
| Laboratory | AGR-164 |
| Last Name | Tienda |
| 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 | 2025-02-02 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzXML |
| Analysis Type Detail | Other |
| Release Date | 2025-02-24 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN006083 | AN006084 |
|---|---|---|
| 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 | Other | Other |
| 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: | MS005790 |
| Analysis ID: | AN006083 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | Other |
| 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: | MS005791 |
| Analysis ID: | AN006084 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | Other |
| MS Comments: | S 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 |
