Summary of Study ST001371
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 PR000937. The data can be accessed directly via it's Project DOI: 10.21228/M8K97X 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 | ST001371 |
| Study Title | Untargeted metabolomics of Quercus ilex acorns |
| Study Type | LC-MSE analysis |
| Study Summary | UPLC-MSE analysis of samples from Quercus ilex acorns flour. The objective of the study is to obtain a metabolomic profile of several acorns from different trees. This phytochemical analysis and characterization will be a base for the identification of bioactive, antinutritional, or toxic compounds and traceability analysis. |
| Institute | Universidad de Córdoba |
| Department | Department Biochemistry and Molecular Biology |
| Laboratory | Agroforestry and Plant Biochemistry, Proteomics and Systems Biology |
| Last Name | López-Hidalgo |
| First Name | Cristina |
| Address | Campus de Rabanales; Edificio C6, Planta Baja |
| n12lohic@uco.es | |
| Phone | 626894948 |
| Submit Date | 2020-04-25 |
| Raw Data Available | Yes |
| Raw Data File Type(s) | mzXML |
| Analysis Type Detail | LC-MS |
| Release Date | 2020-06-01 |
| Release Version | 1 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002288 | AN002289 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | Reversed phase | Reversed phase |
| Chromatography system | Waters Acquity H-Class | Waters Acquity H-Class |
| Column | Waters C18 (100 x 2.1mm,1.7um) | Waters C18 (100 x 2.1mm,1.7um) |
| MS Type | ESI | ESI |
| MS instrument type | QTOF | QTOF |
| MS instrument name | Waters Synapt G2 XS QTOF | Waters Synapt G2 XS QTOF |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | abundance | abundance |
MS:
| MS ID: | MS002132 |
| Analysis ID: | AN002288 |
| Instrument Name: | Waters Synapt G2 XS QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | MS analysis was conducted in an ultra-performance liquid chromatography (UPLC Acquity H-Class, Waters, Milford, USA) coupled to a quadrupole time of flight (QTof) G2-XS mass spectrometer (Waters, Milford, USA). The chromatographic separation was carried out in a C18 column (2.1×100 mm, 1.7 µm, Waters, Milford, USA), kept at 45 °C. The injection volume was 5 µL, and the flow rate set at 0.450 mL min−1. Mobile phases consisted of 0.1 % formic acid in Milli-Q water (A) and methanol (B). The gradient elution profile was as follow (time, % B): 0 min, 2% B; 0.25 min, 2 % B; 12.25 min, 99 % B; 13.0 min, 99 % B; 13.01 min; 2 % B; 17.00 min; 2 % B and then the column was equilibrated for 5 min prior to each analysis. The MS acquisition was performed in negative and positive ionization modes in a scan range from m/z 100 to 1200 and time acquisition of 0 to 17 min. The analysis type performed was accurate mass screening on MSE data with a low collision energy of 4.00 eV and a high-energy ramp of 10.00 to 45.00 eV. The capillary and cone voltage were set at 2.50 kV and 40 V, respectively. The desolvation gas was set to 600 L h−1, the cone gas set to 50 L h−1 and the source and desolvation temperature was set to 100 °C and 250 °C, respectively. For automated accurate mass measurement, a solution of leucine-enkephalin (200 ng mL−1) in methanol: water (50:50) with 0.1% formic acid was used as lock mass and pumped at a flow rate of 5 µL min−1. The molecule of leucine-enkephalin (m/z 556.2766 in ESI+ and m/z 554.262 in ESI−) was used for recalibrating the mass axis and ensuring a robust accurate mass measurement at any time. For continuous quality assurance and to provide confidence in the data, quality control (QC), a mix prepared from equal volumes of all the samples was injected between every three samples in the batch along with methanol as a blank run to correct a drift of the raw signal intensity during the analysis. All the data acquired were exported by Waters UNIFI software in order to analyze by the software Progenesis QI (Nonlinear Dynamics, Newcastle, United Kingdom). |
| Ion Mode: | POSITIVE |
| Collision Energy: | 4.00 eV |
| Fragment Voltage: | High-ernergy ramp of 10.00 to 45.00 eV |
| Fragmentation Method: | MSE |
| MS ID: | MS002133 |
| Analysis ID: | AN002289 |
| Instrument Name: | Waters Synapt G2 XS QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | MS analysis was conducted in an ultra-performance liquid chromatography (UPLC Acquity H-Class, Waters, Milford, USA) coupled to a quadrupole time of flight (QTof) G2-XS mass spectrometer (Waters, Milford, USA). The chromatographic separation was carried out in a C18 column (2.1×100 mm, 1.7 µm, Waters, Milford, USA), kept at 45 °C. The injection volume was 5 µL, and the flow rate set at 0.450 mL min−1. Mobile phases consisted of 0.1 % formic acid in Milli-Q water (A) and methanol (B). The gradient elution profile was as follow (time, % B): 0 min, 2% B; 0.25 min, 2 % B; 12.25 min, 99 % B; 13.0 min, 99 % B; 13.01 min; 2 % B; 17.00 min; 2 % B and then the column was equilibrated for 5 min prior to each analysis. The MS acquisition was performed in negative and positive ionization modes in a scan range from m/z 100 to 1200 and time acquisition of 0 to 17 min. The analysis type performed was accurate mass screening on MSE data with a low collision energy of 4.00 eV and a high-energy ramp of 10.00 to 45.00 eV. The capillary and cone voltage were set at 2.50 kV and 40 V, respectively. The desolvation gas was set to 600 L h−1, the cone gas set to 50 L h−1 and the source and desolvation temperature was set to 100 °C and 250 °C, respectively. For automated accurate mass measurement, a solution of leucine-enkephalin (200 ng mL−1) in methanol: water (50:50) with 0.1% formic acid was used as lock mass and pumped at a flow rate of 5 µL min−1. The molecule of leucine-enkephalin (m/z 556.2766 in ESI+ and m/z 554.262 in ESI−) was used for recalibrating the mass axis and ensuring a robust accurate mass measurement at any time. For continuous quality assurance and to provide confidence in the data, quality control (QC), a mix prepared from equal volumes of all the samples was injected between every three samples in the batch along with methanol as a blank run to correct a drift of the raw signal intensity during the analysis. All the data acquired were exported by Waters UNIFI software in order to analyze by the software Progenesis QI (Nonlinear Dynamics, Newcastle, United Kingdom). |
| Ion Mode: | NEGATIVE |
| Collision Energy: | 4.00 eV |
| Fragment Voltage: | High-ernergy ramp of 10.00 to 45.00 eV |
| Fragmentation Method: | MSE |
