MassBank Record: ET040303



 DCA_170.0367_15.5; 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: ET040303
RECORD_TITLE: DCA_170.0367_15.5; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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 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$SPLASH: splash10-00di-0900000000-6cc4d611734718654438 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0387 C5H5+ 1 65.0386 2.05 92.0494 C6H6N+ 1 92.0495 -0.82 93.0335 C6H5O+ 1 93.0335 -0.34 93.0573 C6H7N+ 1 93.0573 0.1 94.0412 C6H6O+ 1 94.0413 -1.24 95.0492 C6H7O+ 1 95.0491 0.3 101.015 C5H6Cl+ 1 101.0153 -2.32 105.0447 C6H5N2+ 1 105.0447 0.15 106.065 C7H8N+ 1 106.0651 -1.18 107.0729 C7H9N+ 1 107.073 -0.47 111.0437 C6H7O2+ 1 111.0441 -3.48 113.0151 C6H6Cl+ 1 113.0153 -1.1 127.0182 C6H6ClN+ 1 127.0183 -0.62 128.0262 C6H7ClN+ 1 128.0262 0.6 129.0101 C6H6ClO+ 1 129.0102 -0.53 134.0597 C8H8NO+ 1 134.06 -2.91 135.0677 C8H9NO+ 1 135.0679 -1.08 140.026 C7H7ClN+ 1 140.0262 -1.17 141.0339 C7H8ClN+ 1 141.034 -0.91 142.0418 C7H9ClN+ 1 142.0418 0.12 155.013 C7H6ClNO+ 1 155.0132 -1.44 170.0366 C8H9ClNO+ 1 170.0367 -0.69 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 65.0387 5033.9 1 92.0494 29418.2 8 93.0335 4488.2 1 93.0573 50451.1 15 94.0412 25618.2 7 95.0492 5537.9 1 101.015 4354.9 1 105.0447 4831.7 1 106.065 52533.2 15 107.0729 1115199.9 338 111.0437 11197.4 3 113.0151 28530.1 8 127.0182 207519.3 62 128.0262 24141.6 7 129.0101 506043.3 153 134.0597 9469.1 2 135.0677 55661.4 16 140.026 11016.3 3 141.0339 16194.3 4 142.0418 163056.3 49 155.013 15233.9 4 170.0366 3292280 999 //