ACCESSION: MSBNK-Eawag_Additional_Specs-ET040005
RECORD_TITLE: DCA_156.0575_17.7; LC-ESI-QFT; MS2; CE: 15-90; 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 Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 400

CH$NAME: DCA_156.0575_17.7
CH$NAME: 4-Chloro-N,N-dimethylaniline
CH$NAME: N,N-dimethyl-p-chloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₈H₁₀ClN
CH$EXACT_MASS: 155.0502
CH$SMILES: CN(C)C1=CC=C(Cl)C=C1
CH$IUPAC: InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
CH$LINK: CAS 698-69-1
CH$LINK: PUBCHEM CID:136530
CH$LINK: INCHIKEY IONGEXNDPXANJD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21539183
CH$LINK: COMPTOX DTXSID50220099

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$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 17.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 261.1211
MS$FOCUSED_ION: PRECURSOR_M/Z 156.0575
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$SPLASH: splash10-0006-0900000000-f6f86a9cef925f3c2407
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0652 C7H8N+ 1 106.0651 0.61
  112.0074 C6H5Cl+ 1 112.0074 -0.53
  120.0809 C8H10N+ 1 120.0808 0.87
  121.0886 C8H11N+ 1 121.0886 -0.17
  140.0264 C7H7ClN+ 1 140.0262 1.4
  141.0341 C7H8ClN+ 1 141.034 0.79
  156.0575 C8H11ClN+ 1 156.0575 0.23
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  106.0652 181757.8 3
  112.0074 64374.9 1
  120.0809 138481.2 2
  121.0886 1113165.8 21
  140.0264 5945529.5 113
  141.0341 52248984 999
  156.0575 6872876 131
//