ACCESSION: MSBNK-Eawag-EQ347807
RECORD_TITLE: 4-chloro-N-methylaniline; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-004i-3900000000-e26ce018b9bcd62210a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.37
  64.0307 C5H4+ 1 64.0308 -0.96
  65.0385 C5H5+ 1 65.0386 -0.56
  66.0339 C4H4N+ 1 66.0338 0.52
  67.0416 C4H5N+ 1 67.0417 -0.16
  75.0228 C6H3+ 1 75.0229 -1.42
  87.9948 C3H3ClN+ 1 87.9949 -0.04
  90.0338 C6H4N+ 1 90.0338 -0.39
  91.0416 C6H5N+ 1 91.0417 -0.12
  92.0494 C6H6N+ 1 92.0495 -0.39
  98.9996 C5H4Cl+ 1 98.9996 -0.35
  100.0074 C5H5Cl+ 1 100.0074 -0.69
  101.0026 C4H4ClN+ 1 101.0027 -0.58
  106.0651 C7H8N+ 1 106.0651 -0.62
  107.0728 C7H9N+ 1 107.073 -1.03
  110.06 C6H8NO+ 1 110.06 -0.28
  126.0105 C6H5ClN+ 1 126.0105 0.29
  127.0183 C6H6ClN+ 1 127.0183 -0.54
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0228 1504205.2 3
  64.0307 2295273.2 5
  65.0385 71382136 173
  66.0339 603932.9 1
  67.0416 1475563.6 3
  75.0228 974904.1 2
  87.9948 527833.6 1
  90.0338 467404.8 1
  91.0416 11959274 29
  92.0494 88479168 215
  98.9996 3582419.8 8
  100.0074 83922856 203
  101.0026 613345.6 1
  106.0651 5990356.5 14
  107.0728 1023627.9 2
  110.06 5861688.5 14
  126.0105 3817732.5 9
  127.0183 411066016 999
//