MassBank Record: ET040001

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DCA_156.0575_17.7; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ET040001
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$NAME: 4-chloro-N,N-dimethylaniline
CH$NAME: DCA_156.0575_17.7
CH$NAME: N,N-dimethyl-p-chloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C8H10ClN
CH$EXACT_MASS: 155.050199999999989586285664699971675872802734375
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: CHEMSPIDER 21539183
CH$LINK: COMPTOX DTXSID50220099
CH$LINK: INCHIKEY IONGEXNDPXANJD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:136530

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7

PK$SPLASH: splash10-0006-0900000000-a35f9534733880ad3116
PK$ANNOTATION: 75.0229 C6H3+ 1 75.0229 -0.62
  77.0387 C6H5+ 1 77.0386 1.47
  98.9997 C5H4Cl+ 1 98.9996 0.46
  104.0495 C7H6N+ 1 104.0495 0.43
  105.0573 C7H7N+ 1 105.0573 0.28
  106.0652 C7H8N+ 1 106.0651 0.32
  112.0075 C6H5Cl+ 1 112.0074 0.72
  120.0809 C8H10N+ 1 120.0808 0.78
  121.0887 C8H11N+ 1 121.0886 0.98
  126.0103 C6H5ClN+ 1 126.0105 -1.37
  140.0263 C7H7ClN+ 1 140.0262 0.9
  141.0338 C7H8ClN+ 1 141.034 -1.26
  156.0576 C8H11ClN+ 1 156.0575 0.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  75.0229 118292.1 3
  77.0387 55630.9 1
  98.9997 106227.7 2
  104.0495 367646.2 10
  105.0573 564847.1 15
  106.0652 797559 22
  112.0075 475500.8 13
  120.0809 345508.2 9
  121.0887 233612.9 6
  126.0103 207607.6 5
  140.0263 35783964 999
  141.0338 27173078 758
  156.0576 281956 7
//