ACCESSION: UF018412
RECORD_TITLE: 3,3'-Dichlorobenzidine; APCI-ITFT; MS2; CE: 120; 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 120 (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: 21
PK$PEAK: m/z int. rel.int.
  127.0181 1305.6 33
  127.054 2054.3 53
  128.0616 1445.4 37
  130.0649 2189.7 56
  151.0182 1107.6 28
  153.0571 3295.8 85
  154.0649 38444.6 999
  155.0602 8390.7 218
  155.073 1385.4 36
  164.026 5199.4 135
  164.0491 1227.8 31
  165.0572 2700.7 70
  179.0602 4275.3 111
  180.068 1276 33
  181.0759 12730.4 330
  182.0837 6479.6 168
  188.026 2405.7 62
  190.0417 4554.5 118
  215.0368 8874.2 230
  216.0446 1785 46
  224.0027 2644.5 68
