ACCESSION: UF013011
RECORD_TITLE: 3,3'-Dichlorobenzidine; APCI-ITFT; MS2; CE: 105; R=60000; [M+H]+;  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 130
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$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 253.0276
MS$FOCUSED_ION: PRECURSOR_M/Z 253.02938
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  127.0181 3983.3 33
  127.054 3927.9 33
  128.0492 2098.8 17
  128.0618 7293.7 61
  129.0569 1307.6 11
  130.0649 18241.1 154
  131.0728 3347.6 28
  139.054 2554.2 21
  140.0493 1353.3 11
  153.0571 1911.6 16
  154.0649 117771 999
  155.0601 19679.1 166
  155.0727 22439.2 190
  156.0805 2529.2 21
  164.0259 10876.3 92
  164.0493 2507.1 21
  165.0571 8621.6 73
  166.0649 5044.3 42
  173.0151 2574.8 21
  179.0602 1610.8 13
  180.0682 1790.8 15
  181.0758 93150 790
  182.0836 78570 666
  190.0415 33811.9 286
  201.0336 8882.4 75
  216.0444 2885.8 24
  217.0525 4364 37
  218.0602 8615.7 73
  252.0212 1871.7 15
