Mass spectrometry and NMR data for comparative metabolomics of Phakellia ventilabrum

Mass spectrometry and NMR data collected from crude and partially purified extracts from the deep-sea sponge Phakellia ventilabrum. Mzxml converted spectra and Mzmine batch file for data processing. HPCA-F were collected using a Bruker MAXIS II Q-ToF mass spectrometer, coupled to an Agilent 1290 UHPLC. HPC85/b/b1 and Phakellia HCD were collected using a ThermoScientific Orbitrap IQ-X MS connected to Thermo Instruments UPLC system. NMR spectra were recorded on a Bruker AVANCE III spectrometer (Thermo Fisher Scientific, Geel, Belgium) at 400 MHz for 24 cycles with H₂O suppression.