MassBank Record: ET050602



 DEP_216.1383_16.4; 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: ET050602
RECORD_TITLE: DEP_216.1383_16.4; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.3 min AC$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: splash10-052e-9400000000-4d4802426f0d8ffb015c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0232 C4H3+ 1 51.0229 4.58 53.0387 C4H5+ 1 53.0386 1.57 56.0496 C3H6N+ 1 56.0495 1.86 57.0699 C4H9+ 1 57.0699 1.28 72.0809 C4H10N+ 1 72.0808 1.31 77.0385 C6H5+ 1 77.0386 -0.86 91.0542 C7H7+ 1 91.0542 0.04 95.0492 C6H7O+ 1 95.0491 0.51 98.0598 C5H8NO+ 1 98.06 -2.25 105.0447 C6H5N2+ 1 105.0447 -0.71 119.0856 C9H11+ 1 119.0855 0.28 142.0042 C7N3O+ 1 142.0036 3.96 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 51.0232 1117.4 32 53.0387 6393.8 187 56.0496 1221.6 35 57.0699 9866.4 289 72.0809 1775.1 52 77.0385 19430.2 570 91.0542 16533.6 485 95.0492 34030.1 999 98.0598 5555.1 163 105.0447 25077.8 736 119.0856 9253.1 271 142.0042 12195.3 358 //