Sampling took place in a depth of 0.5 m under mid water level.Parameter comment and data table column description contains: Mass, Retention Time, NIST Library suggestion, number of TMS groups within the derivatized molecule.Metabolite identification confirmed by comparison with a standard. Metabolites are tagged with "?" if the reverse match of the comparison with the library was lower than 800 and with"??" if the score was lower than 700.EITTMS_N12C_ATHR_2614.71135EC44 etc. stands for a internal reference for the NIST-library without any further structure assignments.