ACCESSION: UF022310
RECORD_TITLE: 2,4-Dichloroaniline; APCI-ITFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.0228 10913.1 72
  72.9839 10299.8 68
  81.0334 2810.4 18
  90.0337 99115.3 659
  91.0416 13550.6 90
  98.9995 150190.2 999
  108.0443 7331 48
  126.0103 149713 995
  127.0181 105555 702
  160.9791 1551.3 10
  161.987 42213.1 280
