MassBank Record: ET120401



 NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET120401
RECORD_TITLE: NVE_280.1909_11.8; LC-ESI-QFT; MS2; CE: 15; 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 1204

CH$NAME: NVE_280.1909_11.8 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C16H25NO3 CH$EXACT_MASS: 279.1834 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal) AC$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 11.8 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 280.1907 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$SPLASH: splash10-001i-0290000000-6616e75fa89760962df5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.41 60.0808 C3H10N+ 1 60.0808 0.07 87.044 C4H7O2+ 1 87.0441 -0.07 88.0755 C4H10NO+ 1 88.0757 -2.05 101.0598 C5H9O2+ 1 101.0597 1.13 121.0646 C8H9O+ 1 121.0648 -1.83 149.0233 C8H5O3+ 1 149.0233 0.2 167.0334 C8H7O4+ 1 167.0339 -2.61 201.1281 C14H17O+ 1 201.1274 3.32 213.1275 C15H17O+ 1 213.1274 0.56 231.1381 C15H19O2+ 1 231.138 0.54 244.1701 C16H22NO+ 1 244.1696 1.92 262.1805 C16H24NO2+ 1 262.1802 1.5 280.1907 C16H26NO3+ 1 280.1907 0.11 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 57.0699 9104 19 60.0808 1977.7 4 87.044 2109.7 4 88.0755 1693.9 3 101.0598 7711.6 16 121.0646 9872.2 21 149.0233 99358.6 217 167.0334 1380.6 3 201.1281 10378.3 22 213.1275 7117.3 15 231.1381 28254.3 61 244.1701 5735.9 12 262.1805 18073.4 39 280.1907 455543.4 999 //