ACCESSION: MSBNK-Eawag_Additional_Specs-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, 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 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$LINK: CHEMSPIDER 21171395
CH$LINK: COMPTOX DTXSID80239331

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$MASS_SPECTROMETRY: COLLISION_ENERGY 160-0.41mz or 15 (mz>350) nominal units
AC$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 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
//