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

<p>This folder contains NMR and MS datasets of each identified bromotyrosine spiroisoxazoline pertaining to the publication<em> </em>entitled:</p> <p><strong>Diving into the molecular diversity of <em>Aplysina cavernicola&rsquo;s </em>exo-metabolites: contribution of bromo-spiroisoxazoline alkaloids.</strong> <em>ACS Omega</em> 2022 <strong>&nbsp;<a href="https://pubs.acs.org/doi/10.1021/acsomega.2c05415"> </a></strong><a href="https://pubs.acs.org/doi/10.1021/acsomega.2c05415">https://doi.org/10.1021/acsomega.2c05415</a></p> <ul> <li>All NMR data were acquired in&nbsp; CD₃OD at 600 MHz (Bruker Avance III, cryosonde TCI) using 2 mm NMR tubes</li> <li>All MS² data were acquired on a Bruker Impact II qTOF (ESI positive, collision energy 20-40eV)</li> </ul> <p>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.</p> <p>The Excel spreadsheet for DP4+ analyses were obtained from: Grimblat N et al. &ldquo;Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds Using Quantum Chemical Calculations of NMR Shifts.&rdquo; <em>The Journal of Organic Chemistry</em> 80, no. 24 (December 18, 2015): 12526&ndash;34. <a href="https://doi.org/10.1021/acs.joc.5b02396">https://doi.org/10.1021/acs.joc.5b02396</a>.</p> <p>All MS data are also made Freely available at the UCSD Center for Computational Mass Spectrometry database with the MassIVE identifier <a href="https://massive.ucsd.edu/ProteoSAFe/dataset.jsp?task=4f6d3c00539a412a9c6d7fac0f7f2a81">MSV000089502</a> .</p> <p>NOTE: 3,5 dibromotyrosine was not identified neither in<em> Aplysina cavernicola </em>crude extract nor as exo-metabolites but was used for MS dereplication purposes.</p>