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

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Study IDST004299
Study TitleMediterranean Quercus acorns as functional foods: Phytochemical profile, metabolomic insights, and nutritional potential
Study TypeUntargeted metabolomics
Study SummaryThe 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
DepartmentDepartment of Biochemistry and Molecular Biology
LaboratoryAGR-164
Last NameTienda-Parrilla
First NameMarta
AddressCampus de Rabanales, Edificio C6 Severo Ochoa, Ctra. Madrid, Km 396. 14071 Córdoba, Spain
Emailb72tipam@uco.es
Phone+34 634925272
Submit Date2025-10-15
Raw Data AvailableYes
Raw Data File Type(s)mzML
Analysis Type DetailLC-MS
Release Date2025-10-20
Release Version1
Marta Tienda-Parrilla Marta Tienda-Parrilla
https://dx.doi.org/10.21228/M8QC3B
ftp://www.metabolomicsworkbench.org/Studies/ application/zip

Select appropriate tab below to view additional metadata details:

Project:

Project ID:PR002715
Project DOI:doi: 10.21228/M8QC3B
Project Title:Mediterranean Quercus acorns as functional foods: Phytochemical profile, metabolomic insights, and nutritional potential
Project Type:Untargeted Metabolomics Analysis
Project Summary:The present study focuses on the comprehensive phytochemical and metabolomic profiling of acorn flours obtained from eight European Quercus species (Q. ilex subsp. ballota, Q. ilex subsp. ilex, Q. faginea, Q. suber, Q. coccifera, Q. robur, Q. petraea, and Q. pubescens). The dual objective is to support species traceability and to evaluate the nutritional and nutraceutical potential of acorns.
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
Email:b72tipam@uco.es
Phone:+34 634925272

Subject:

Subject ID:SU004452
Subject Type:Plant
Subject Species:Quercus ilex subsp. ballota, Quercus ilex subsp. ilex, Quercus faginea, Quercus suber, Quercus coccifera, Quercus robur, Quercus petraea, Quercus pubescens
Taxonomy ID:3110926, 1211604, 501392, 58331, 58335, 38942, 38865, 39471

Factors:

Subject type: Plant; Subject species: Quercus ilex subsp. ballota, Quercus ilex subsp. ilex, Quercus faginea, Quercus suber, Quercus coccifera, Quercus robur, Quercus petraea, Quercus pubescens (Factor headings shown in green)

mb_sample_id local_sample_id Sample source Species
SA505009QC_MIX_4_neg_TOP5Fruit_flour QC_MIX
SA505010QC_MIX_1_negFruit_flour QC_MIX
SA505011QC_MIX_2_negFruit_flour QC_MIX
SA505012QC_MIX_3_negFruit_flour QC_MIX
SA505013QC_MIX_1_neg_TOP5Fruit_flour QC_MIX
SA505014QC_MIX_2_neg_TOP5Fruit_flour QC_MIX
SA505015QC_MIX_3_neg_TOP5Fruit_flour QC_MIX
SA505016QC_MIX_4_negFruit_flour QC_MIX
SA505017QC_MIX_1_posFruit_flour QC_MIX
SA505018QC_MIX_3_posFruit_flour QC_MIX
SA505019QC_MIX_4_posFruit_flour QC_MIX
SA505020QC_MIX_1_pos_TOP5Fruit_flour QC_MIX
SA505021QC_MIX_2_pos_TOP5Fruit_flour QC_MIX
SA505022QC_MIX_3_pos_TOP5Fruit_flour QC_MIX
SA505023QC_MIX_4_pos_TOP5Fruit_flour QC_MIX
SA505024QC_MIX_2_posFruit_flour QC_MIX
SA505025Quercus_ballota_3_neg_TOP5Fruit_flour Quercus_ballota
SA505026Quercus_ballota_2_pos_TOP5Fruit_flour Quercus_ballota
SA505027Quercus_ballota_3_posFruit_flour Quercus_ballota
SA505028Quercus_ballota_3_pos_TOP5Fruit_flour Quercus_ballota
SA505029Quercus_ballota_1_negFruit_flour Quercus_ballota
SA505030Quercus_ballota_3_negFruit_flour Quercus_ballota
SA505031Quercus_ballota_2_neg_TOP5Fruit_flour Quercus_ballota
SA505032Quercus_ballota_2_negFruit_flour Quercus_ballota
SA505033Quercus_ballota_1_neg_TOP5Fruit_flour Quercus_ballota
SA505034Quercus_ballota_1_posFruit_flour Quercus_ballota
SA505035Quercus_ballota_1_pos_TOP5Fruit_flour Quercus_ballota
SA505036Quercus_ballota_2_posFruit_flour Quercus_ballota
SA505037Quercus_coccifera_1_negFruit_flour Quercus_coccifera
SA505038Quercus_coccifera_2_pos_TOP5Fruit_flour Quercus_coccifera
SA505039Quercus_coccifera_1_neg_TOP5Fruit_flour Quercus_coccifera
SA505040Quercus_coccifera_2_negFruit_flour Quercus_coccifera
SA505041Quercus_coccifera_2_neg_TOP5Fruit_flour Quercus_coccifera
SA505042Quercus_coccifera_3_negFruit_flour Quercus_coccifera
SA505043Quercus_coccifera_3_neg_TOP5Fruit_flour Quercus_coccifera
SA505044Quercus_coccifera_3_pos_TOP5Fruit_flour Quercus_coccifera
SA505045Quercus_coccifera_3_posFruit_flour Quercus_coccifera
SA505046Quercus_coccifera_2_posFruit_flour Quercus_coccifera
SA505047Quercus_coccifera_1_pos_TOP5Fruit_flour Quercus_coccifera
SA505048Quercus_coccifera_1_posFruit_flour Quercus_coccifera
SA505049Quercus_faginea_3_pos_TOP5Fruit_flour Quercus_faginea
SA505050Quercus_faginea_1_posFruit_flour Quercus_faginea
SA505051Quercus_faginea_3_neg_TOP5Fruit_flour Quercus_faginea
SA505052Quercus_faginea_3_negFruit_flour Quercus_faginea
SA505053Quercus_faginea_2_neg_TOP5Fruit_flour Quercus_faginea
SA505054Quercus_faginea_2_negFruit_flour Quercus_faginea
SA505055Quercus_faginea_1_pos_TOP5Fruit_flour Quercus_faginea
SA505056Quercus_faginea_2_posFruit_flour Quercus_faginea
SA505057Quercus_faginea_2_pos_TOP5Fruit_flour Quercus_faginea
SA505058Quercus_faginea_3_posFruit_flour Quercus_faginea
SA505059Quercus_faginea_1_neg_TOP5Fruit_flour Quercus_faginea
SA505060Quercus_faginea_1_negFruit_flour Quercus_faginea
SA505061Quercus_ilex_3_posFruit_flour Quercus_ilex
SA505062Quercus_ilex_3_pos_TOP5Fruit_flour Quercus_ilex
SA505063Quercus_ilex_2_pos_TOP5Fruit_flour Quercus_ilex
SA505064Quercus_ilex_2_posFruit_flour Quercus_ilex
SA505065Quercus_ilex_1_pos_TOP5Fruit_flour Quercus_ilex
SA505066Quercus_ilex_1_posFruit_flour Quercus_ilex
SA505067Quercus_ilex_1_neg_TOP5Fruit_flour Quercus_ilex
SA505068Quercus_ilex_3_neg_TOP5Fruit_flour Quercus_ilex
SA505069Quercus_ilex_3_negFruit_flour Quercus_ilex
SA505070Quercus_ilex_2_neg_TOP5Fruit_flour Quercus_ilex
SA505071Quercus_ilex_2_negFruit_flour Quercus_ilex
SA505072Quercus_ilex_1_negFruit_flour Quercus_ilex
SA505073Quercus_petraea_2_negFruit_flour Quercus_petraea
SA505074Quercus_petraea_1_pos_TOP5Fruit_flour Quercus_petraea
SA505075Quercus_petraea_1_neg_TOP5Fruit_flour Quercus_petraea
SA505076Quercus_petraea_1_posFruit_flour Quercus_petraea
SA505077Quercus_petraea_2_pos_TOP5Fruit_flour Quercus_petraea
SA505078Quercus_petraea_3_posFruit_flour Quercus_petraea
SA505079Quercus_petraea_3_pos_TOP5Fruit_flour Quercus_petraea
SA505080Quercus_petraea_1_negFruit_flour Quercus_petraea
SA505081Quercus_petraea_2_neg_TOP5Fruit_flour Quercus_petraea
SA505082Quercus_petraea_2_posFruit_flour Quercus_petraea
SA505083Quercus_petraea_3_negFruit_flour Quercus_petraea
SA505084Quercus_petraea_3_neg_TOP5Fruit_flour Quercus_petraea
SA505085Quercus_pubescens_1_posFruit_flour Quercus_pubescens
SA505086Quercus_pubescens_1_pos_TOP5Fruit_flour Quercus_pubescens
SA505087Quercus_pubescens_2_posFruit_flour Quercus_pubescens
SA505088Quercus_pubescens_2_pos_TOP5Fruit_flour Quercus_pubescens
SA505089Quercus_pubescens_3_posFruit_flour Quercus_pubescens
SA505090Quercus_pubescens_1_negFruit_flour Quercus_pubescens
SA505091Quercus_pubescens_3_pos_TOP5Fruit_flour Quercus_pubescens
SA505092Quercus_pubescens_1_neg_TOP5Fruit_flour Quercus_pubescens
SA505093Quercus_pubescens_3_neg_TOP5Fruit_flour Quercus_pubescens
SA505094Quercus_pubescens_3_negFruit_flour Quercus_pubescens
SA505095Quercus_pubescens_2_neg_TOP5Fruit_flour Quercus_pubescens
SA505096Quercus_pubescens_2_negFruit_flour Quercus_pubescens
SA505097Quercus_robur_3_pos_TOP5Fruit_flour Quercus_robur
SA505098Quercus_robur_2_pos_TOP5Fruit_flour Quercus_robur
SA505099Quercus_robur_2_posFruit_flour Quercus_robur
SA505100Quercus_robur_3_posFruit_flour Quercus_robur
SA505101Quercus_robur_1_posFruit_flour Quercus_robur
SA505102Quercus_robur_2_negFruit_flour Quercus_robur
SA505103Quercus_robur_2_neg_TOP5Fruit_flour Quercus_robur
SA505104Quercus_robur_1_pos_TOP5Fruit_flour Quercus_robur
SA505105Quercus_robur_1_neg_TOP5Fruit_flour Quercus_robur
SA505106Quercus_robur_1_negFruit_flour Quercus_robur
SA505107Quercus_robur_3_negFruit_flour Quercus_robur
SA505108Quercus_robur_3_neg_TOP5Fruit_flour Quercus_robur
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Collection:

Collection ID:CO004445
Collection Summary:Acorns from eight European Quercus species (Q. ilex subsp. ballota, Q. ilex subsp. ilex, Q. faginea, Q. suber, Q. coccifera, Q. robur, Q. petraea, and Q. pubescens) were kindly provided by the National Centre for Forest Genetic Resources “El Serranillo” of the Ministry for Ecological Transition and the Demographic Challenge (Spain). Acorns were harvested at maturity during the 2023–2024 season. Healthy acorns were surface-sterilized in 10% sodium hypochlorite for 10 min, rinsed, and stored at 4 °C in darkness. For each group, ten acorns were measured for weight, volume, length, and width. Acorns were scarified, seed coats removed, and tissues ground in liquid nitrogen to obtain flour, later lyophilized and stored in a desiccator at 4 °C until analysis. Phytochemical assays were performed in triplicate using three biological replicates, each consisting of a pooled sample of ten acorns. NOTE: Quercus rubra was included in our experiment as an internal negative control, since it is a North American species, while all the other species studied are Mediterranean. It was only used to confirm the geographic origin and distinct metabolic profile of the other samples.
Sample Type:Fruit

Treatment:

Treatment ID:TR004461
Treatment Summary:No special treatment was employed. Fruits were processed into flour by grinding in liquid nitrogen.

Sample Preparation:

Sampleprep ID:SP004458
Sampleprep Summary:Metabolites were extracted from freeze-dried leaf powder. Briefly, a buffer containing 1200 μL of cold ethanol: water (50:50) was added to 30 mg of flour, tissue disruption was driven by maceration with pistil, vortexed (10 s) and sonicated (ultrasonic bath, 40 kHZ for 10 min). After centrifugation (16,000×g, 4°C, 6 min) the supernatant was vacuum dried at 30 °C (Speedvac, Eppendorf Vacuum Concentrator Plus/5301, Eppendorf, Leicestershire, UK).

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

Chromatography:

Chromatography ID:CH005433
Chromatography Summary:Chromatographic separation was carried out using an Acquity UPLC BEH C18 column (2.1 x 100 mm, 1.7 µm) (Waters, Manchester, U.K.) maintaining it at 40 °C. The injection volume was 5 µl and the flow rate was set at 0.5 mL/min. Mobile phases consisted of 0.1% formic acid in water (Eluent A) and 0.1% formic acid in methanol (Eluen B). Elution conditions were as follows: 5% B for 1 min, linear gradient from 5% to 100% in solvent B for 9 min, isocratic at 100% B for 2 min, and return to initial conditions, 5% B for 3 min.
Instrument Name:Waters Acquity
Column Name:Waters ACQUITY UPLC BEH C8 (100 x 2.1mm,1.7um)
Column Temperature:40
Flow Gradient:5% B for 1 min, linear gradient from 5% to 100% in solvent B for 9 min, isocratic at 100% B for 2 min, and return to initial conditions, 5% B for 3 min.
Flow Rate:0.5 mL/min
Solvent A:100% water; 0.1% formic acid
Solvent B:100% methanol; 0.1% formic acid
Chromatography Type:Reversed phase

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
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