Mass Spectrometry Data from Wastewater Ozonation with Internal Standards and QC in Positive and Negative Ionizations and DDA

Profile mass spectrometry data from influent and effluent of an ozonation treatment step. Internal standards were spiked to all samples both in positive and negative ionization modes. There are QC samples which were directly injected (only positive ionization) and all the other samples (i.e., QC, influent and effluent) are pre-treated with solid-phase extraction (SPE), so expect matrix suppression. The compounds used for internal standards and QC are given as .cvs files for convenience. Note that not all added compounds are detected due to their properties.

The data was acquired in an Agilent 6560 Ion Mobility QTOF coupled to an Agilent 1260 Infinity III LC. The mobile phase was water and acetonitrile, both with 0.1% formic acid. The gradient profile in %V (acetonitrile) was 0% for 5 minutes with rise to 100% until 18 minutes. 100% was kept until 25 minutes. Equilibration was then performed until 36 minutes but the data acquisition stopped at 30 minutes. The reverse phase column was an Waters XSelect HSS T3 3.5 µm 3x150mm. Data dependent acquisition (DDA) was performed by selecting the 3 most intense ions per cylcle with a lower limit of 5000 counts.