NMR and MS data of identified bromotyrosine alkaloids produced and released by Aplysina cavernicola
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This folder contains NMR and MS datasets of each identified bromotyrosine spiroisoxazoline pertaining to the publication<em> </em>entitled: <strong>Diving into the molecular diversity of <em>Aplysina cavernicola’s </em>exo-metabolites: contribution of bromo-spiroisoxazoline alkaloids.</strong> <em>ACS Omega</em> 2022 <strong> </strong>https://doi.org/10.1021/acsomega.2c05415 All NMR data were acquired in CD<sub>3</sub>OD at 600 MHz (Bruker Avance III, cryosonde TCI) using 2 mm NMR tubes All MS<sup>2</sup> 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 <sup>13</sup>C 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.” <em>The Journal of Organic Chemistry</em> 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<em> Aplysina cavernicola </em>crude extract nor as exo-metabolites but was used for MS dereplication purposes.
