ACCESSION: MSBNK-Eawag-EQ347706
RECORD_TITLE: 4-chloro-N,N-dimethylaniline; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-0eb1262a897fa6a0e01f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0226 C6H3+ 1 75.0229 -4.09
  77.0383 C6H5+ 1 77.0386 -3.46
  79.0541 C6H7+ 1 79.0542 -2.11
  95.049 C6H7O+ 1 95.0491 -1.59
  98.9994 C5H4Cl+ 1 98.9996 -1.66
  104.0493 C7H6N+ 1 104.0495 -1.4
  105.0447 C6H5N2+ 1 105.0447 -0.61
  105.0572 C7H7N+ 1 105.0573 -0.77
  106.065 C7H8N+ 1 106.0651 -0.81
  110.9994 C6H4Cl+ 1 110.9996 -2.29
  112.0073 C6H5Cl+ 1 112.0074 -1.06
  113.015 C6H6Cl+ 1 113.0153 -2.25
  120.0806 C8H10N+ 1 120.0808 -1.21
  121.0884 C8H11N+ 1 121.0886 -1.41
  126.0104 C6H5ClN+ 1 126.0105 -0.82
  139.0057 C6H4ClN2+ 1 139.0058 -0.3
  140.026 C7H7ClN+ 1 140.0262 -0.95
  141.0338 C7H8ClN+ 1 141.034 -1.55
  156.0573 C8H11ClN+ 1 156.0575 -1.24
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  75.0226 402874 1
  77.0383 718999 2
  79.0541 441829.6 1
  95.049 539613.8 1
  98.9994 332907 1
  104.0493 1663138.6 5
  105.0447 350237.7 1
  105.0572 2572202.2 9
  106.065 6807376.5 23
  110.9994 455807.4 1
  112.0073 2042651.5 7
  113.015 831547.6 2
  120.0806 2601661.2 9
  121.0884 2281109.2 8
  126.0104 1641714.9 5
  139.0057 395467.8 1
  140.026 284054176 999
  141.0338 241424656 849
  156.0573 2185603.2 7
//