ACCESSION: MSBNK-BAFG-CSL23111027357
RECORD_TITLE: 3,5-Dichloroaniline; LC-ESI-QTOF; MS2; 50 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 50
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$SPLASH: splash10-05di-7900000000-7c1d3ad22b1558c0afe8
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  39.0231 14.4 73
  52.0181 2.3 11
  63.0233 9.2 46
  64.0311 10.9 55
  65.0385 100.1 509
  66.0337 2.1 10
  72.9842 9.3 47
  74.0151 136.9 697
  75.0232 20.7 105
  84.9847 4.4 22
  90.0349 5 25
  91.0421 19.3 98
  92.0497 71.4 363
  98.9995 15.9 80
  100.0079 69.6 354
  108.9841 190.4 969
  109.9919 16.1 81
  126.0112 5.3 26
  127.0186 196.2 999
  144.9609 17.1 87
  172.9686 4.3 21
//
