MassBank Record: ET120701



 NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120701
RECORD_TITLE: NVE_274.1802_16.6; 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: most likely structure (Level 3)
COMMENT: INTERNAL_ID 1207

CH$NAME: NVE_274.1802_16.6 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H23NO2 CH$EXACT_MASS: 273.1729 CH$SMILES: COC1=CC=C(C=C1)C(CNC(C)=O)C1=CCCCC1 CH$IUPAC: InChI=1S/C17H23NO2/c1-13(19)18-12-17(14-6-4-3-5-7-14)15-8-10-16(20-2)11-9-15/h6,8-11,17H,3-5,7,12H2,1-2H3,(H,18,19) CH$LINK: INCHIKEY KBTRXOVQHFGXMN-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min AC$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$FOCUSED_ION: PRECURSOR_M/Z 274.1802 MS$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: splash10-014i-3390000000-b2093dc900220b4d93b2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0444 C2H6NO+ 1 60.0444 0.66 60.0808 C3H10N+ 1 60.0808 -0.26 61.0396 CH5N2O+ 1 61.0396 -0.48 72.0442 C3H6NO+ 1 72.0444 -2.22 121.065 C8H9O+ 1 121.0648 1.56 166.1226 C10H16NO+ 1 166.1226 -0.06 192.1025 C11H14NO2+ 1 192.1019 2.94 215.1432 C15H19O+ 1 215.143 0.6 232.1695 C15H22NO+ 1 232.1696 -0.48 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 60.0444 1131.7 16 60.0808 18535.4 270 61.0396 5020.9 73 72.0442 1072 15 121.065 1498.3 21 166.1226 24808.1 361 192.1025 3257.9 47 215.1432 68543.8 999 232.1695 8388.7 122 //