MassBank Record: ET050605



 DEP_216.1383_16.4; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET050605
RECORD_TITLE: DEP_216.1383_16.4; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-9300000000-1decee9c4665ececbf88 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0152 C4H2+ 1 50.0151 2.77 51.0231 C4H3+ 1 51.0229 2.81 53.0388 C4H5+ 1 53.0386 3.65 55.0178 C3H3O+ 1 55.0178 -0.93 57.0698 C4H9+ 1 57.0699 -0.82 77.0386 C6H5+ 1 77.0386 0.43 81.0335 C5H5O+ 1 81.0335 0.6 91.0542 C7H7+ 1 91.0542 -0.51 95.0491 C6H7O+ 1 95.0491 -0.01 105.0447 C6H5N2+ 1 105.0447 0.24 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 50.0152 2410.1 17 51.0231 2742.1 20 53.0388 23372.6 171 55.0178 1258.6 9 57.0698 1474.7 10 77.0386 41214.4 302 81.0335 1891.5 13 91.0542 31135.9 228 95.0491 136175.6 999 105.0447 81926 601 //