Polar metabolite analysis of seafood samples by LC-MS/MS analysis

Description

Raw data of LC-MS/MS analysis of research article "Metabolomic Characterisation and Key Flavour Profiles of Prawn, Scallop, Squid, Barramundi, Salmon, Snapper, and Tuna". Data of prawn, scallop, squid, barramundi, salmon, snapper, and tuna samples are provided here in their corresponding folders. Data of Pool Biological Quality Control (PBQC), generated by combining aliquotes of extracts of the samples, are also included.

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Metabolite separation was performed on Vanquish Horizon UHPLC system (Thermo Scientific, Waltham, MA) equipped with a Merck SeQuant ZIC‐pHILIC column (150 mm × 4.6 mm, 5 μm particle size). Detection was performed on an Orbitrap ID-X Tribrid mass spectrometer (Thermo Scientific). Details of LC–MS conditions can be found in the main article. MSn data were aquired using the novel AcquireX Intelligent Data Acquisition Workflow (Thermo Fisher Scientific, Waltham, MA, USA). The AcquireX Deep scan workflow was applied to a pooled-reference sample of all the species and a blank sample, with the aim to dramatically increase the number of molecular features with MS/MS spectra. MS1 scans for data-dependent acquisition (DDA) runs were acquired at a resolution of 240 K with an AGC target set to ‘Standard’ and a maximum injection time set to ‘Auto’. MS2 spectra were collected on [M + H]- ions in negative polarity over five runs by using iterative DDA, which can be accomplished with AcquireX. The MS2 isolation window was set to m/z 1.5. A stepped HCD Collision Energies of 15, 30, 45% were used as the collision energy. MS2 data were acquired with 120 K resolution, an AGC target set to ‘Standard’, a maximum injection time set to ‘Auto’, and a dynamic exclusion of 10 s. A 10 ppm mass tolerance was used for the detection of inclusion list entries, and the intensity threshold was set to 2.0e4. A targeted inclusion list of the MA library standards was also included. The use of spectra information can significantly increase the number of compounds with confident identification and ranked putative identifications.

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