ACCESSION: MSBNK-BAFG-CSL23111027359
RECORD_TITLE: 3,5-Dichloroaniline; LC-ESI-QTOF; MS2; 70 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 70
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$SPLASH: splash10-00di-9000000000-7d92f2403331989ea093
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  37.0071 5.2 29
  38.0151 6.6 37
  39.0229 33.5 187
  50.0152 6.4 35
  52.0175 2.9 16
  60.9839 3.1 17
  62.0147 1.9 10
  63.0231 9.2 51
  64.0309 2.3 12
  65.0384 35.8 200
  72.9842 6.3 35
  73.007 14.6 81
  74.0149 178.1 999
  75.0231 32.5 182
  83.9762 6.9 38
  84.9851 3.5 19
  91.0429 2.1 11
  92.0496 4 22
  99 5.2 29
  100.0073 2.7 15
  107.9762 4 22
  108.9842 12.5 70
  127.0185 2.4 13
//
