ACCESSION: MSBNK-Eawag-EQ347805
RECORD_TITLE: 4-chloro-N-methylaniline; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3478

CH$NAME: 4-chloro-N-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₈ClN
CH$EXACT_MASS: 141.03453
CH$SMILES: CNC1=CC=C(C=C1)Cl
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 142.0417
MS$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 1.9.6

PK$SPLASH: splash10-004i-0900000000-8c3779fa38899ba0c690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.18
  91.0417 C6H5N+ 1 91.0417 0.32
  92.0494 C6H6N+ 1 92.0495 -0.71
  100.0074 C5H5Cl+ 1 100.0074 -0.29
  106.0651 C7H8N+ 1 106.0651 -0.52
  107.0729 C7H9N+ 1 107.073 -0.66
  126.0107 C6H5ClN+ 1 126.0105 1.72
  127.0182 C6H6ClN+ 1 127.0183 -0.7
  142.0418 C7H9ClN+ 1 142.0418 -0.24
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0384 1138201.2 1
  91.0417 755817.8 1
  92.0494 3522860.5 5
  100.0074 4975107 7
  106.0651 2888297.8 4
  107.0729 9091795 13
  126.0107 961004.6 1
  127.0182 668178560 999
  142.0418 17836694 26
//