ACCESSION: UF022314
RECORD_TITLE: 2,4-Dichloroaniline; APCI-ITFT; MS2; CE: 180; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 223
CH$NAME: 2,4-Dichloroaniline
CH$NAME: Aniline, 2,4-dichloro-
CH$NAME: (2,4-dichlorophenyl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5Cl2N
CH$EXACT_MASS: 160.97990
CH$SMILES: NC1=C(Cl)C=C(Cl)C=C1
CH$IUPAC: InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
CH$LINK: CAS 554-00-7
CH$LINK: CHEBI 46635
CH$LINK: KEGG C14419
CH$LINK: PUBCHEM CID:11123
CH$LINK: INCHIKEY KQCMTOWTPBNWDB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13860817
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 161.98705
MS$FOCUSED_ION: PRECURSOR_M/Z 161.98718
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.0228 7513.9 138
  64.0181 1813.6 33
  65.0385 3132.4 57
  72.9839 54067.9 999
  90.0338 5706.4 105
  91.0416 7090.8 131
  92.0494 1815.1 33
  98.9995 20485.4 378
  125.0025 2638.8 48
  127.0182 3040.8 56
