ACCESSION: UF018411
RECORD_TITLE: 3,3'-Dichlorobenzidine; APCI-ITFT; MS2; CE: 105; R=60000; [M]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, 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 184
CH$NAME: 3,3'-Dichlorobenzidine
CH$NAME: 4-(4-amino-3-chlorophenyl)-2-chloroaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H10Cl2N2
CH$EXACT_MASS: 252.0221
CH$SMILES: Clc2cc(c1ccc(N)c(Cl)c1)ccc2N
CH$IUPAC: InChI=1S/C12H10Cl2N2/c13-9-5-7(1-3-11(9)15)8-2-4-12(16)10(14)6-8/h1-6H,15-16H2
CH$LINK: CAS 91-94-1
CH$LINK: PUBCHEM CID:7070
CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6803
AC$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 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 253.02797
MS$FOCUSED_ION: PRECURSOR_M/Z 252.02156
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  127.0182 1468 39
  130.065 2576 68
  153.0573 1639.1 43
  154.065 37416.4 999
  155.0602 3716.4 99
  155.0728 1712.5 45
  164.026 1121.3 29
  164.0495 1235.5 32
  165.057 2666.1 71
  179.0602 4019.4 107
  180.0681 1078.8 28
  181.0759 17143.7 457
  182.0837 14887.5 397
  188.026 1983.3 52
  190.0417 10609.7 283
  215.0369 15952.9 425
  216.0446 5911 157
  224.0027 1923.1 51
  252.0215 4241.2 113
