MassBank Record: ET121103



 NVE_278.1753_15.6; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET121103
RECORD_TITLE: NVE_278.1753_15.6; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 1211

CH$NAME: NVE_278.1753_15.6 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H23NO3 CH$EXACT_MASS: 277.1678 CH$SMILES: N/A CH$IUPAC: N/A
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units AC$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 15.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9846 MS$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$SPLASH: splash10-03ka-3900000000-e4bf79a19a526d4d9914 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0335 C3H5O+ 1 57.0335 -0.02 72.0445 C3H6NO+ 1 72.0444 1.25 81.0701 C6H9+ 1 81.0699 2.88 85.0644 C5H9O+ 1 85.0648 -4.13 97.0649 C6H9O+ 1 97.0648 1.53 99.0805 C6H11O+ 1 99.0804 0.69 109.0649 C7H9O+ 1 109.0648 1.27 115.0755 C6H11O2+ 1 115.0754 1.51 121.0647 C8H9O+ 1 121.0648 -0.42 123.0805 C8H11O+ 1 123.0804 0.39 127.0752 C7H11O2+ 1 127.0754 -0.83 131.0731 C9H9N+ 1 131.073 0.83 141.0906 C8H13O2+ 1 141.091 -2.74 147.068 C9H9NO+ 1 147.0679 1.26 148.0758 C9H10NO+ 1 148.0757 0.94 162.0915 C10H12NO+ 1 162.0913 0.68 163.0991 C10H13NO+ 1 163.0992 -0.52 180.1021 C10H14NO2+ 1 180.1019 1.14 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 57.0335 1402.5 35 72.0445 28104.9 705 81.0701 4377.1 109 85.0644 1356.9 34 97.0649 11388 285 99.0805 7780.1 195 109.0649 5286.8 132 115.0755 3147.6 79 121.0647 9301.9 233 123.0805 1680.1 42 127.0752 1501.1 37 131.0731 10051.7 252 141.0906 3003.3 75 147.068 27877.8 699 148.0758 6163.7 154 162.0915 34538.4 867 163.0991 39787 999 180.1021 8362.5 209 //