Ultra-high resolution mass spectrometry dataset for: "Cytotoxic Synurins A–C: Chlorinated Naphthoquinone Pigments from the Freshwater Alga Synura sphagnicola"

Ultra-high resolution MS and MS/MS mass spectrometry dataset identifying the molecular formula of synurin B from Synura sphagnicola used in: Cytotoxic Synurins A–C: Chlorinated Naphthoquinone Pigments from the Freshwater Alga Synura sphagnicola. Magda Škaloudová, Jan Blahut, Jan Hájek, Alan Kádek, Peter Mojzeš, Jana Pilátová, Dominika Tučková, Petra Divoká, Antonín Střížek, Martin Lukeš, Eva Kotabová, Petra Bittnerová, Kumar Saurav, Pavel Hrouzek and Petra Urajová. XXX (2026). doi: ...

Sample and data processing:

Ultra-high resolution mass measurements were performed using a Paracell-equipped 15T solariX XR Fourier-transform ion cyclotron resonance mass spectrometer (FTICR MS; Bruker Daltonics) operated in positive ion mode. All experiments were performed using 3 μL/min direct infusion and electrospray ionization (ESI) of synurin B dissolved in 60 % acetonitrile acidified with 0.1 % formic acid. The source parameters were as follows: ESI voltage 3.9 kV, nitrogen was used both as the nebulizing gas (1.0 bar) and the drying gas (4 L/min), while the drying capillary temperature was kept at 200 °C. For the MS1 overview spectrum, ions without quadrupole isolation were accumulated and thermalized in a collision cell with 40% argon flow for 0.05 s before detection over 92–1500 m/z range with 4 Mpts data sampling (FID transient 0.84 s). Subsequently, ions of singly charged synurin B isotopic cluster were isolated in a quadrupolar mass filter (8 m/z window), accumulated for 0.2 s and measured with 8 Mpts sampling (FID transient 1.68 s) with the resulting spectrum processed in absorption mode (Kilgour apodization with factor = 0.5, Simple_100 baseline correction with double zero-filling) in ftmsProcessing v. 2.2.0 (Bruker Daltonics). Molecular formula of synurin B was assigned in both mass-selected and MS1 overview spectra using isotopic fine structure fitting implemented in DataAnalysis 6.1 (Bruker Daltonics). For MS/MS fragmentation, the monoisotopic peak of 1+ 2 (1.8 m/z quadrupole window at 314.5 m/z) was mass selected, subjected to 17 eV collision-induced dissociation (CID) in the collision cell and accumulated for 1 sec prior to analysis with 8 Mpts sampling over 92–500 m/z mass range (FID transient 1.68 s). In all MS experiments, 32 individual scans were summed, and the measurements were externally calibrated using 0.1% NaTFA clusters.