MassBank Record: ET050603



 DEP_216.1383_16.4; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET050603
RECORD_TITLE: DEP_216.1383_16.4; LC-ESI-QFT; MS2; CE: 45; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 506

CH$NAME: DEP_216.1383_16.4 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H17NO CH$EXACT_MASS: 215.1310 CH$SMILES: CC(CC1=CC=CC=C1)N(CC#C)C(C)=O CH$IUPAC: InChI=1S/C14H17NO/c1-4-10-15(13(3)16)12(2)11-14-8-6-5-7-9-14/h1,5-9,12H,10-11H2,2-3H3 CH$LINK: INCHIKEY JJOSIKPABYYKOP-UHFFFAOYSA-N
AC$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 45 (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$CHROMATOGRAPHY: RETENTION_TIME 16.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 60.0809 MS$FOCUSED_ION: PRECURSOR_M/Z 216.1383 MS$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: splash10-052b-9300000000-7589238b9b1c75e9ab11 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.023 C4H3+ 1 51.0229 0.85 53.0388 C4H5+ 1 53.0386 3.65 56.0496 C3H6N+ 1 56.0495 2.75 57.0699 C4H9+ 1 57.0699 0.76 72.0808 C4H10N+ 1 72.0808 -0.08 77.0386 C6H5+ 1 77.0386 0.04 91.0542 C7H7+ 1 91.0542 0.04 95.0491 C6H7O+ 1 95.0491 -0.12 105.0448 C6H5N2+ 1 105.0447 0.62 119.0857 C9H11+ 1 119.0855 1.12 142.0036 C7N3O+ 1 142.0036 -0.06 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 51.023 1838.5 17 53.0388 14624.2 141 56.0496 1135.2 11 57.0699 2839.3 27 72.0808 2724.6 26 77.0386 33082 320 91.0542 29093.8 282 95.0491 102981.4 999 105.0448 68755 666 119.0857 1914.1 18 142.0036 6979.9 67 //