Supplementary material Ion mobility-mass spectrometry of palytoxin-like compounds produced by Ostreopsis cf. ovata [Dataset]
Table S1. List of product ions and their corresponding precursor ions. The table also details the applied colli-sion energies, accurate mass measurements, and the IMS system used for CCS measurements. Table S2. Calculated CCSs values for PLTXstd, OVTX-a, and OVTX-b, measured and estimated using DTIM...
| Autores: | , , , , , , , , |
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| Formato: | conjunto de datos |
| Estado: | Versión publicada |
| Fecha de publicación: | 2025 |
| País: | España |
| Recursos: | Consejo Superior de Investigaciones Científicas (CSIC) |
| Repositorio: | DIGITAL.CSIC. Repositorio Institucional del CSIC |
| OAI Identifier: | oai:digital.csic.es:10261/410869 |
| Acesso em linha: | http://hdl.handle.net/10261/410869 https://doi.org/10.20350/digitalCSIC/17827 |
| Access Level: | acceso abierto |
| Palavra-chave: | Palytoxin analogues Ovatoxins Ion mobility Collision cross section http://metadata.un.org/sdg/14 Conserve and sustainably use the oceans, seas and marine resources for sustainable development |
| Resumo: | Table S1. List of product ions and their corresponding precursor ions. The table also details the applied colli-sion energies, accurate mass measurements, and the IMS system used for CCS measurements. Table S2. Calculated CCSs values for PLTXstd, OVTX-a, and OVTX-b, measured and estimated using DTIMS and TWIMS. *Refer to Table S1 for product ions. Table S3. Key hydrogen bonds stablished during the 1 μs simulations for each of the 15 independent replicates of the two OVTX-b adducts. Averaged occupancies were calculated from the complete independent trajecto-ries. Only hydrogen bonds with occupancies greater than 20% of the simulation are included. Fig. S1. Various perspectives of Na and Ca atoms coordination in the [M+H+2Na]3+ and [M+H+Ca]3+ adduct ions during the conformational simulation (example of the OVTX-b structure). The colored spheres indi-cate reference positions to enhance visualization of the three-dimensional structure, while yellow dashed lines illustrate Na/Ca coordination. Figure S2. Hydrogen bonds of the (a) [M+H+2Na]3+ and (b) [M+H+Ca]3+ ions observed during the conforma-tional simulation (example of OVTX-b structure). Only hydrogen bonds with occupancies greater than 20% of the simulation are included (see Table S3 for occupancy details). Figure S3. Radius variation of the [M+H+Ca]3+ and [M+H+2Na]3+ ions during the conformational simulation (example of the OVTX-b structure). Figure S4. Hydroxyls groups in the inner (grey) and outer (blue) part of the clustered structures of (a) [M+H+2Na]3+ and (b) [M+H+Ca]3+ ions (example of the OVTX-b structure). Figure S5. Fragmentation of the [M+2H+Na−3H2O]3+ (blue diamond) at CE 35 V for the different ion mobility peaks observed for the OVTX-a using TIMS. Figure S6. Correlation between CCS values measured using TWIMS or DTIMS instrument, with Dextran or PLTX standard as calibrants |
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