ACCESSION: UF022313
RECORD_TITLE: 2,4-Dichloroaniline; APCI-ITFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0228 13394.2 177
  64.0181 2052.1 27
  65.0385 2855.7 37
  72.9839 62630.5 832
  90.0337 16535.7 219
  91.0416 20289.1 269
  92.0494 4775.2 63
  98.9995 75185 999
  100.0074 2942 39
  125.0025 3200.4 42
  126.0103 1577.9 20
  127.0182 13838.6 183
