NMR and MS data of identified bromotyrosine alkaloids produced and released by Aplysina cavernicola

This folder contains NMR and MS datasets of each identified bromotyrosine spiroisoxazoline pertaining to the publication entitled: Diving into the molecular diversity of Aplysina cavernicola’s exo-metabolites: contribution of bromo-spiroisoxazoline alkaloids. ACS Omega 2022 https://doi.org/10.1021/acsomega.2c05415 All NMR data were acquired in CD3OD at 600 MHz (Bruker Avance III, cryosonde TCI) using 2 mm NMR tubes All MS2 data were acquired on a Bruker Impact II qTOF (ESI positive, collision energy 20-40eV) The compressed folder of the newly described Aplysine1 contains also raw data related to circular dichroism (CD) and infrared (IR) analyses, as well as quantum mechanical calculations of 13C NMR shifts using GIAO NMR and DP4+ analyses. The Excel spreadsheet for DP4+ analyses were obtained from: Grimblat N et al. “Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds Using Quantum Chemical Calculations of NMR Shifts.” The Journal of Organic Chemistry 80, no. 24 (December 18, 2015): 12526–34. https://doi.org/10.1021/acs.joc.5b02396. All MS data are also made Freely available at the UCSD Center for Computational Mass Spectrometry database with the MassIVE identifier MSV000089502 . NOTE: 3,5 dibromotyrosine was not identified neither in Aplysina cavernicola crude extract nor as exo-metabolites but was used for MS dereplication purposes.