MassBank Record: ET040301



 DCA_170.0367_15.5; 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: ET040301
RECORD_TITLE: DCA_170.0367_15.5; 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 Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: INTERNAL_ID 403

CH$NAME: DCA_170.0367_15.5 CH$NAME: 4`-Chloro-N-methylformanilide CH$NAME: N-(4-chlorophenyl)-N-methylformamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C8H8ClNO CH$EXACT_MASS: 169.0294 CH$SMILES: CN(C=O)C1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C8H8ClNO/c1-10(6-11)8-4-2-7(9)3-5-8/h2-6H,1H3 CH$LINK: CAS 26772-93-0 CH$LINK: PUBCHEM CID:319488 CH$LINK: INCHIKEY XWQPXHSGRKRZPV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 282845
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 15.2 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 170.0367 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$SPLASH: splash10-00di-0900000000-b36682a6f8cc5e4a30db PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0648 C7H8N+ 1 106.0651 -3.07 107.0729 C7H9N+ 1 107.073 -0.94 113.0153 C6H6Cl+ 1 113.0153 0.76 127.018 C6H6ClN+ 1 127.0183 -2.66 129.0101 C6H6ClO+ 1 129.0102 -0.77 135.0675 C8H9NO+ 1 135.0679 -2.56 142.0419 C7H9ClN+ 1 142.0418 0.54 170.0366 C8H9ClNO+ 1 170.0367 -0.99 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 106.0648 11321.8 2 107.0729 132801.1 24 113.0153 5680.9 1 127.018 33545.2 6 129.0101 128185.9 23 135.0675 6734 1 142.0419 42949.7 7 170.0366 5458905.5 999 //