Untargeted semipolar metabolomics peak data for Lactococcus lactis exposed to beta-1,3,-glucan from Euglena gracilis

Extracellular metabolites from Lactococcus lactis DSM20175 cultured in brain-heart-infusion (BHI) media and beta-1,3-glucan from Euglena gracilis. Using UHPLC system (Vanquish, Thermo Fisher Scientific) coupled with a high-resolution quadrupole-orbitrap mass spectrometer (Orbitrap Exploris 240 MS, Thermo Fisher Scientific). The ionization was achieved with an electrospray ionization interface operated in positive and negative ionization mode under polarity switching. Levels of annotation:• Level 1: Annotations on this level are the most confident identifications. The annotations are based on three pieces of information: accurate mass, MS/MS spectra and known retention time obtained from standards analyzed on the same system. • Level 2: Annotations on this level are based on two pieces of information and are divided into two sublevels; level 2a annotations are based on accurate mass and known retention time as obtained from standards analyzed on the same system; level 2b annotations are based on accurate mass and MS/MS spectra measured with high resolution Orbitrap ESI-MS in mzCloud (ThermoFisher Scientific), MassBank of North America (UC Davis) and the European MassBank (Helmholtz Centre for Environmental Research Leipzig). • Level 3: Annotations on this level are based on library searches using the accurate mass and elemental composition alone. Be aware that annotations on this level should be used with care, as more than one elemental composition could be matched with the same accurate mass, even with the high accuracy of the instruments, and it is impossible to distinguish between isomers on this annotation level. For unidentified compounds, the elemental composition is determined if a good match is found between the accurate mass obtained and the isotope pattern. The libraries were searched with a maximum allowed mass deviation of 3 ppm. The annotations on level 3 are based on searches in the following libraries: BioCyc, ChEBI, E. coli Metabolome Database, FooDB, Human Metabolome Database, Yeast Metabolome Database.