ACCESSION: MSBNK-Eawag-EQ347709
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 180; 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 3477

CH$NAME: 4-chloro-N,N-dimethylaniline
CH$NAME: 4-Chloro-N,N-dimethylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀ClN
CH$EXACT_MASS: 155.05018
CH$SMILES: CN(C)c1ccc(cc1)Cl
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 156.0573
MS$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 1.9.6

PK$SPLASH: splash10-004i-9800000000-955d8c71260ce830631b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.63
  51.0229 C4H3+ 1 51.0229 -0.52
  53.0022 C3HO+ 1 53.0022 -0.4
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0178 C3H3O+ 1 55.0178 -0.75
  61.9792 CHClN+ 1 61.9792 0.11
  63.0228 C5H3+ 1 63.0229 -1.21
  65.0385 C5H5+ 1 65.0386 -0.87
  72.9839 C3H2Cl+ 1 72.984 -1.15
  74.015 C6H2+ 1 74.0151 -1.24
  75.0228 C6H3+ 1 75.0229 -1.55
  76.0306 C6H4+ 1 76.0308 -1.86
  77.0384 C6H5+ 1 77.0386 -1.77
  78.0337 C5H4N+ 1 78.0338 -2.12
  78.0463 C6H6+ 1 78.0464 -1.17
  79.0178 C5H3O+ 1 79.0178 -1.03
  79.0541 C6H7+ 1 79.0542 -1.22
  80.0256 C5H4O+ 1 80.0257 -1.2
  81.0335 C5H5O+ 1 81.0335 -0.51
  84.9839 C4H2Cl+ 1 84.984 -1.11
  86.9995 C4H4Cl+ 1 86.9996 -0.74
  90.0338 C6H4N+ 1 90.0338 -0.06
  91.0416 C6H5N+ 1 91.0417 -0.67
  91.0541 C7H7+ 1 91.0542 -1.17
  93.0334 C6H5O+ 1 93.0335 -0.66
  94.0413 C6H6O+ 1 94.0413 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.75
  96.0443 C5H6NO+ 1 96.0444 -0.63
  98.9995 C5H4Cl+ 1 98.9996 -0.85
  104.0494 C7H6N+ 1 104.0495 -1.02
  105.0447 C6H5N2+ 1 105.0447 -0.61
  105.0572 C7H7N+ 1 105.0573 -0.86
  106.065 C7H8N+ 1 106.0651 -1.09
  110.9995 C6H4Cl+ 1 110.9996 -0.94
  112.0073 C6H5Cl+ 1 112.0074 -0.98
  113.0151 C6H6Cl+ 1 113.0153 -1.28
  114.9945 C5H4ClO+ 1 114.9945 0.01
  120.0809 C8H10N+ 1 120.0808 1.03
  121.0396 C6H5N2O+ 2 121.0396 -0.41
  125.0027 C6H4ClN+ 1 125.0027 -0.23
  126.0104 C6H5ClN+ 1 126.0105 -0.9
  129.01 C6H6ClO+ 1 129.0102 -1
  138.0105 C7H5ClN+ 1 138.0105 -0.02
  139.0057 C6H4ClN2+ 1 139.0058 -0.74
  140.026 C7H7ClN+ 1 140.0262 -0.95
  141.0339 C7H8ClN+ 1 141.034 -0.27
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0151 3828579.2 46
  51.0229 2950552.2 35
  53.0022 3446765.8 41
  53.0386 5639149 68
  55.0178 564361.6 6
  61.9792 229341.4 2
  63.0228 2574634.2 31
  65.0385 2185923.2 26
  72.9839 11117556 134
  74.015 13646189 165
  75.0228 82280904 999
  76.0306 1654216.8 20
  77.0384 12862594 156
  78.0337 554351.1 6
  78.0463 2213372.8 26
  79.0178 460999.6 5
  79.0541 594450.1 7
  80.0256 420643.8 5
  81.0335 873607.2 10
  84.9839 6891065.5 83
  86.9995 4617091 56
  90.0338 388330.8 4
  91.0416 2058180.4 24
  91.0541 577506.8 7
  93.0334 1595054.9 19
  94.0413 855441.6 10
  95.0491 22269670 270
  96.0443 1127979.5 13
  98.9995 19502824 236
  104.0494 32932604 399
  105.0447 12406094 150
  105.0572 21541926 261
  106.065 396838.2 4
  110.9995 11293278 137
  112.0073 28223228 342
  113.0151 2858326.2 34
  114.9945 327279.2 3
  120.0809 140109.6 1
  121.0396 267653.6 3
  125.0027 275357.9 3
  126.0104 1017987.4 12
  129.01 16991508 206
  138.0105 744802.8 9
  139.0057 36687552 445
  140.026 34481096 418
  141.0339 136764.2 1
//