accessionET140103 date2016.03.17 (Created 2015.09.25, modified 2016.02.03) authorR. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag licenseCC BY copyrightCopyright (C) 2016 Eawag, Duebendorf, Switzerland publicationGulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186 exact mass175.0997 instrumentQ Exactive Orbitrap Thermo Scientific instrument typeLC-ESI-QFT ms levelMS2 ionizationESI fragmentation modeHCD collision energy15, 30, 45, 60, 70 or 90 (nominal) resolution17500 columnAtlantis T3 3um, 3x150mm, Waters with guard column flow gradient95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min flow rate300 uL/min retention time9.3 min SOLVENT Awater with 0.1% formic acid SOLVENT Bmethanol with 0.1% formic acid recalibrateloess on assigned fragments and MS1 reanalyzePeaks with additional N2/O included wholeRMassBank 1.99.7 ionization modepositive spectral entropy0.18791374878786424 normalized entropy0.0816099041723233 precursor m/z176.107 precursor type[M+H]+ mass accuracy3.884206760637329 ppm mass error-6.840359999955581E-4 Da