ACCESSION: MSBNK-Eawag-EQ347708
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0006-2900000000-90a410d0313144753a50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.23
  51.0228 C4H3+ 1 51.0229 -1.5
  53.0022 C3HO+ 1 53.0022 -0.59
  53.0386 C4H5+ 1 53.0386 -0.5
  55.0178 C3H3O+ 1 55.0178 -0.75
  61.9792 CHClN+ 1 61.9792 -0.53
  63.0228 C5H3+ 1 63.0229 -1.53
  65.0385 C5H5+ 1 65.0386 -0.87
  72.9839 C3H2Cl+ 1 72.984 -1.15
  74.015 C6H2+ 1 74.0151 -1.51
  75.0228 C6H3+ 1 75.0229 -1.42
  76.0306 C6H4+ 1 76.0308 -2.65
  77.0384 C6H5+ 1 77.0386 -1.77
  78.0338 C5H4N+ 1 78.0338 -0.58
  78.0463 C6H6+ 1 78.0464 -1.05
  79.0177 C5H3O+ 1 79.0178 -2.17
  79.0541 C6H7+ 1 79.0542 -1.6
  80.0255 C5H4O+ 1 80.0257 -1.95
  81.0334 C5H5O+ 1 81.0335 -0.76
  84.9839 C4H2Cl+ 1 84.984 -1.23
  86.9995 C4H4Cl+ 1 86.9996 -0.62
  90.0339 C6H4N+ 1 90.0338 0.49
  91.0416 C6H5N+ 1 91.0417 -0.89
  91.0542 C7H7+ 1 91.0542 0.26
  93.0334 C6H5O+ 1 93.0335 -0.87
  94.0413 C6H6O+ 1 94.0413 -0.49
  95.0491 C6H7O+ 1 95.0491 -0.75
  96.0443 C5H6NO+ 1 96.0444 -0.84
  98.9995 C5H4Cl+ 1 98.9996 -0.75
  104.0494 C7H6N+ 1 104.0495 -0.82
  105.0447 C6H5N2+ 1 105.0447 -0.23
  105.0572 C7H7N+ 1 105.0573 -0.67
  106.0651 C7H8N+ 1 106.0651 -0.52
  110.9995 C6H4Cl+ 1 110.9996 -0.76
  112.0073 C6H5Cl+ 1 112.0074 -0.89
  113.0151 C6H6Cl+ 1 113.0153 -1.19
  114.9945 C5H4ClO+ 1 114.9945 -0.6
  120.0807 C8H10N+ 1 120.0808 -0.21
  121.0397 C6H5N2O+ 2 121.0396 0.34
  125.0026 C6H4ClN+ 1 125.0027 -0.79
  126.0104 C6H5ClN+ 1 126.0105 -0.58
  129.0101 C6H6ClO+ 1 129.0102 -0.84
  138.0105 C7H5ClN+ 1 138.0105 -0.02
  139.0057 C6H4ClN2+ 1 139.0058 -0.52
  140.026 C7H7ClN+ 1 140.0262 -1.02
  141.0338 C7H8ClN+ 1 141.034 -1.12
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.015 1344031.2 9
  51.0228 1471063.5 10
  53.0022 1819223.2 12
  53.0386 4687888 32
  55.0178 405985.8 2
  61.9792 386205.7 2
  63.0228 520565.5 3
  65.0385 1205768.4 8
  72.9839 2525471.5 17
  74.015 2480563.8 17
  75.0228 27307918 187
  76.0306 391267.8 2
  77.0384 10643668 73
  78.0338 327239.8 2
  78.0463 1414007.1 9
  79.0177 563288.7 3
  79.0541 1341107 9
  80.0255 381596.7 2
  81.0334 598326.2 4
  84.9839 1526395.9 10
  86.9995 4629266 31
  90.0339 487794.5 3
  91.0416 814011.2 5
  91.0542 819879.4 5
  93.0334 1645828 11
  94.0413 798368.4 5
  95.0491 20844516 143
  96.0443 1351525.9 9
  98.9995 16327535 112
  104.0494 37689620 259
  105.0447 11146322 76
  105.0572 44862084 308
  106.0651 1922467.2 13
  110.9995 8285195 56
  112.0073 36631988 251
  113.0151 7307005 50
  114.9945 333757.9 2
  120.0807 572087.2 3
  121.0397 481184.4 3
  125.0026 274885.9 1
  126.0104 3098016.5 21
  129.0101 18304222 125
  138.0105 1173525.4 8
  139.0057 38265180 263
  140.026 145311792 999
  141.0338 3738854.8 25
//