MassBank Record: ET160503



 PRI_273.1234_9.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET160503
RECORD_TITLE: PRI_273.1234_9.3; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, Meier, Schymanski, Kohler, Helbling, Derrer, Rentsch & Fenner; ES&T 2016 50(6):2908-2920. DOI: 10.1021/acs.est.5b05186. Systematic Exploration of Biotransformation Reactions of Amine-containing Micropollutants in Activated Sludge
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 1605

CH$NAME: PRI_273.1234_9.3 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16N2O3 CH$EXACT_MASS: 272.1161 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 65.0597 MS$FOCUSED_ION: PRECURSOR_M/Z 273.1234 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-00di-1190000000-05f681511bdfe0a46be0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0491 C4H7O+ 1 71.0491 -1 81.0334 C5H5O+ 1 81.0335 -0.88 99.044 C5H7O2+ 1 99.0441 -0.77 174.0787 C10H10N2O+ 1 174.0788 -0.37 175.0865 C10H11N2O+ 1 175.0866 -0.62 194.0839 C13H10N2+ 1 194.0838 0 199.0862 C12H11N2O+ 1 199.0866 -1.81 200.0943 C12H12N2O+ 1 200.0944 -0.47 201.1024 C12H13N2O+ 1 201.1022 0.85 211.0859 C13H11N2O+ 1 211.0866 -3.41 212.0943 C13H12N2O+ 1 212.0944 -0.73 213.1025 C13H13N2O+ 1 213.1022 1.08 222.0785 C14H10N2O+ 1 222.0788 -1.33 227.1177 C14H15N2O+ 1 227.1179 -0.92 229.1334 C14H17N2O+ 1 229.1335 -0.65 230.1049 C13H14N2O2+ 1 230.105 -0.52 236.0935 C15H12N2O+ 1 236.0944 -3.92 237.1021 C15H13N2O+ 1 237.1022 -0.76 255.1123 C15H15N2O2+ 1 255.1128 -1.78 258.099 C14H14N2O3+ 1 258.0999 -3.27 273.1232 C15H17N2O3+ 1 273.1234 -0.73 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 71.0491 95874.9 42 81.0334 13528.2 6 99.044 381215.3 169 174.0787 52760.3 23 175.0865 339571.3 150 194.0839 4959.8 2 199.0862 23472.4 10 200.0943 19876.8 8 201.1024 5894.3 2 211.0859 15442.9 6 212.0943 24484.4 10 213.1025 16610.6 7 222.0785 7325.9 3 227.1177 185017.5 82 229.1334 19424.8 8 230.1049 6740.9 2 236.0935 4985.7 2 237.1021 279225.5 124 255.1123 30395.9 13 258.099 5503.7 2 273.1232 2246998.8 999 //