MassIVE MSV000094030

Partial Public

6 Ocotea sp. dataset analyzed in DIA mode (ESI positive and negative)

Description

This dataset consists of 6 Ocotea plant species analyzed in negative and positive modes, with data-independent acquisition (MSe), in a Waters Xevo G2 instrument. The available data were converted in .mzML format using the Waters2mzML software, available on Github. Detailed information about data acquisition: For MSe, data acquisition was performed in a UPLC system coupled to an ESI source and a QTOF XevoTM G2 instrument (Waters Corp., Milford, MA, USA). Chromatographic separation was achieved using a C18 column (100 x 2.1 mm and 1.8 microm particle diameter, ACQUITY UPLC HSS T3), and a mobile phase gradient with a flow rate of 0.5 mL/min, composed of ACN/water, both phases acidified with 0.1% formic acid. The runtime was 10 minutes, with an injected sample volume of 5 microL, and the oven and shelf temperatures 40 C and 10 C, respectively. The chromatographic gradient began with an initial composition of 1 percent ACN and, was followed by a transition to 15 percent ACN at 0.1 min. Further changes in solvent composition occurred at 7.5 min (80 percent ACN), 8.5 min (99 percent ACN), and 8.6 min (1 percent ACN) until 10 min. The mass spectrometer was operated in MSe acquisition mode with alternating high and low-energy scans, for positive and negative ionization modes. The ionization energy was set at 3 eV for low-energy scans and 25-40 eV for high-energy scans. ESI-MS at a resolution up to 40.000 with a full mass scan range set from 50 to 1000 m/z for functions 1 and 2 was applied. Instrument parameters, including cone voltage (40 V), capillary voltage (3.0 kV), cone gas flow (30 L/h), auxiliary gas flow rate (10 L/h); desolvation temperature (300 C), source temperature (120 C), and desolvation gas flow (600 L/h), were carefully optimized. High-purity nitrogen was employed for desolvation, collision, and cone gas. To ensure accuracy and reproducibility, a solution of leucine-encephalin was used as a lock mass with m/z 554.2622 (ESI-) and m/z 556.2768 (ESI+) for identification. MS data were continuously collected, and lock spray calibration was performed every 10 seconds. [doi:10.25345/C5HX1623P] [dataset license: CC0 1.0 Universal (CC0 1.0)]

Keywords: Data-independent acquisition ; MSe ; Ocotea ; Glycosylated flavonoid

Contact

Principal Investigators:
(in alphabetical order)
Daniela Aparecida Chagas-Paula, Federal University of Alfenas-MG, Brazil
Submitting User: matheus_fa

Publications

Alves MF, Katchborian-Neto A, Bueno PCP, Carnevale-Neto F, Casoti R, Ferreira MS, Murgu M, de Paula ACC, Dias DF, Soares MG, Chagas-Paula DA.
LC-MS/DIA-based strategy for comprehensive flavonoid profiling: an Ocotea spp. applicability case.
RSC Adv. 2024 Mar 26;14(15):10481-10498. Epub 2024 Apr 2.

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