MassBank Record: ET120702



 NVE_274.1802_16.6; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET120702
RECORD_TITLE: NVE_274.1802_16.6; 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: 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.2 min AC$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-2390000000-f9d6b71983ed2cfa2583 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0442 C2H6NO+ 1 60.0444 -2.5 60.0808 C3H10N+ 1 60.0808 0.4 72.0443 C3H6NO+ 1 72.0444 -0.84 81.0698 C6H9+ 1 81.0699 -0.95 95.0854 C7H11+ 1 95.0855 -1.02 107.0857 C8H11+ 1 107.0855 1.62 121.0648 C8H9O+ 1 121.0648 -0.18 124.112 C8H14N+ 1 124.1121 -0.61 135.0802 C9H11O+ 1 135.0804 -1.64 147.0801 C10H11O+ 1 147.0804 -2.32 150.0917 C9H12NO+ 1 150.0913 2.6 159.0805 C11H11O+ 1 159.0804 0.24 166.1227 C10H16NO+ 1 166.1226 0.24 173.0962 C12H13O+ 1 173.0961 0.63 192.1018 C11H14NO2+ 1 192.1019 -0.39 215.1431 C15H19O+ 1 215.143 0.5 232.1697 C15H22NO+ 1 232.1696 0.38 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 60.0442 4486.1 49 60.0808 16536.1 182 72.0443 5486.3 60 81.0698 1003.4 11 95.0854 1171.5 12 107.0857 7001.1 77 121.0648 7562.2 83 124.112 4276 47 135.0802 1433.8 15 147.0801 3844.2 42 150.0917 1933.6 21 159.0805 1478.3 16 166.1227 15320.7 169 173.0962 1519.5 16 192.1018 1174 12 215.1431 90465.7 999 232.1697 14972.4 165 //