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 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