MassBank Record: ET040201



 DCA_142.0419_14.6; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET040201
RECORD_TITLE: DCA_142.0419_14.6; LC-ESI-QFT; MS2; CE: (160-0.41mz or 15) NCE; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 402

CH$NAME: DCA_142.0419_14.6 CH$NAME: 4-chloro-N-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C7H8ClN CH$EXACT_MASS: 141.0345 CH$SMILES: CNC1=CC=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3 CH$LINK: CAS 932-96-7 CH$LINK: PUBCHEM CID:70272 CH$LINK: INCHIKEY XCEYKKJMLOFDSS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21171395
AC$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 160-0.41mz or 15 (mz>350) nominal units 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$CHROMATOGRAPHY: RETENTION_TIME 14.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 79.0212 MS$FOCUSED_ION: PRECURSOR_M/Z 142.0418 MS$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: splash10-004i-0900000000-9a70080022ebbd678321 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0386 C5H5+ 1 65.0386 0.98 91.0415 C6H5N+ 1 91.0417 -1.21 92.0494 C6H6N+ 1 92.0495 -0.5 98.9994 C5H4Cl+ 1 98.9996 -2.26 100.0074 C5H5Cl+ 1 100.0074 0.01 106.0649 C7H8N+ 1 106.0651 -2.22 107.073 C7H9N+ 1 107.073 0.83 110.06 C6H8NO+ 1 110.06 -0.64 126.0106 C6H5ClN+ 1 126.0105 1.01 127.0183 C6H6ClN+ 1 127.0183 -0.3 142.0417 C7H9ClN+ 1 142.0418 -0.45 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 65.0386 298073.2 36 91.0415 86540.8 10 92.0494 534439.4 64 98.9994 29255.1 3 100.0074 602192.5 72 106.0649 72725.1 8 107.073 40528.5 4 110.06 71486 8 126.0106 37133.2 4 127.0183 8267581.5 999 142.0417 9751.5 1 //