Computational protocol: Chemical Defence in a Millipede: Evaluation and Characterization of Antimicrobial Activity of the Defensive Secretion from Pachyiulus hungaricus (Karsch, 1881) (Diplopoda, Julida, Julidae)

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Protocol publication

[…] The GC and GC-MS analyses were performed on an Agilent 7890A GC system equipped with 5975C MSD and FID, using an HP-5 MSI capillary column (Agilent Technologies, 0.25 mm × 30 m I.D., 0.25 μm film thickness). Samples were injected using a splitless mode. The injection volume was 1 μL and injector temperature 250°C. The carrier gas (He) flow rate was 1.0 mL/min at 210°C (constant pressure mode). The column temperature was linearly programmed in a range of 60-315°C at a rate of 3°C/min with a final 15-min hold. The transfer line was heated at 315°C. The FID detector temperature was 300°C. Electron ionization (EI) mass spectra (70 eV) were acquired in the m/z range of 35–550, the ion source and quadrupole temperatures being 230 and 150°C, respectively. Chemical ionization (CI) mass spectra were obtained using isobutane (with energy of 235 eV) in the m/z range of 60–550, the ion source temperature being 300°C and quadrupole temperature 150°C [,].A library search and mass spectral deconvolution and extraction were performed using MSD ChemStation data analysis software, ver. E.02.02, integrated with DRS (Deconvolution Reported Software) and NIST AMDIS (Automated Mass Spectral Deconvolution and Identification System) software, ver. 2.70. The EI MS search was performed with our own library, which contains 4,951 spectra, and the commercially available NIST11 and Wiley07 libraries, containing more than 500 000 EI mass spectra. We used CI MS data for identification and/or confirmation of molecular formula of compounds, and for determination of the alcoholic and acidic part of esters. Percentages (relative) of the identified compounds were computed from the corresponding GC-FID peak areas. Also, for most of the quinones we used published data in literature where these compounds were previously identified [,,]. […]

Pipeline specifications

Software tools AMDIS, MCID
Application MS-based untargeted metabolomics
Organisms Aeromonas hydrophila, Listeria monocytogenes, Aspergillus flavus
Diseases Staphylococcal Infections
Chemicals Fatty Acids, Quinones