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Lacinutrix shetlandiensis sp. nov. WUR7 SPE-fractions DDA runs

ABSTRACT: The samples were analyzed by Dr. Ernest Oppong-Danquah, while molecular newtorking and chemoinformatic analysis were operated by Dr. Giovanni Andrea Vitale. The sample runs were executed in positive mode with the following conditions: capillary voltage: 3.0 kV, sample cone voltage: 30 V, source temperature: 150 C. A scan range from 50 to 1200 Da was used, MS2 fragmentation was achieved in DDA mode, with ramp collision energy: Low CE from 20_60 eV and a high CE of 40_80 eV.

INSTRUMENT(S): Xevo G2-XS QTof

ORGANISM(S): Lacinutrix Shetlandiensis Sp. Nov. Wur7

SUBMITTER: Deniz Tasdemir

PROVIDER: MSV000092278 | MassIVE | Tue Jun 27 05:33:00 BST 2023

REPOSITORIES: MassIVE

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Project description:This dataset consists of 6 Ocotea plant species analyzed in negative and positive modes, with data-independent acquisition (MSe), in a Waters Xevo 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 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.

Dataset Information

Lacinutrix shetlandiensis sp. nov. WUR7 SPE-fractions DDA runs

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