ACCESSION: MSBNK-Eawag_Additional_Specs-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, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
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
CH$LINK: COMPTOX DTXSID80312875

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$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
//