ACCESSION: MSBNK-BAFG-CSL23111027358
RECORD_TITLE: 3,5-Dichloroaniline; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3,5-Dichloroaniline
CH$FORMULA: C6H5Cl2N
CH$EXACT_MASS: 160.9799
CH$SMILES: C1=C(C=C(C=C1Cl)Cl)N
CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-5(8)3-6(9)2-4/h1-3H,9H2
CH$LINK: CAS 626-43-7
CH$LINK: INCHIKEY UQRLKWGPEVNVHT-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.205 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 161.9872
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-9200000000-c429af439fd92425961a
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  37.0071 3.1 15
  38.0153 3.9 19
  39.023 27.5 138
  50.0151 3.4 17
  52.0183 3.3 16
  60.9844 2.1 10
  63.0229 12.2 61
  64.0309 5.9 29
  65.0384 75 378
  66.0332 2.9 14
  72.9847 11.3 57
  73.0071 3.8 19
  74.015 197.8 999
  75.0231 33 166
  83.9765 6.7 33
  84.9843 6.3 31
  91.0427 7.9 39
  92.0494 24.9 125
  98.9995 11.7 59
  100.0076 19.8 100
  107.976 3.6 18
  108.9841 64.6 326
  109.9922 6.5 32
  127.0186 27 136
//
