MassBank Record: ET121002



 NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET121002
RECORD_TITLE: NVE_278.1753_8.8; LC-ESI-QFT; MS2; CE: 30; 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 1210

CH$NAME: NVE_278.1753_8.8 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H23NO3 CH$EXACT_MASS: 277.1678 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 8.6 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 278.1751 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$SPLASH: splash10-00di-0920000000-131f5f242a6ab5bf46df PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0488 C6H7O+ 1 95.0491 -3.27 121.0648 C8H9O+ 1 121.0648 -0.01 149.0234 C8H5O3+ 1 149.0233 0.33 164.1072 C10H14NO+ 1 164.107 1.34 171.0805 C12H11O+ 1 171.0804 0.28 185.0961 C13H13O+ 1 185.0961 -0.01 211.1123 C15H15O+ 1 211.1117 2.83 229.122 C15H17O2+ 1 229.1223 -1.47 236.1721 C10H24N2O4+ 1 236.1731 -3.85 260.1646 C16H22NO2+ 1 260.1645 0.52 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 95.0488 912.1 6 121.0648 54997.7 378 149.0234 5178.9 35 164.1072 4480.9 30 171.0805 145179 999 185.0961 905.9 6 211.1123 3633.1 24 229.122 7258.2 49 236.1721 4105.1 28 260.1646 47953.2 329 //