ACCESSION: UF013012
RECORD_TITLE: 3,3'-Dichlorobenzidine; APCI-ITFT; MS2; CE: 120; 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 120 (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: 34
PK$PEAK: m/z int. rel.int.
  103.0541 2261.8 20
  115.054 1885.2 16
  126.0462 1521.5 13
  126.9934 1130.8 10
  127.0182 2118.9 18
  127.054 7791.9 69
  128.0493 2867.8 25
  128.0618 8240.6 73
  129.057 1808.9 16
  130.0649 23594 209
  131.0728 1497.3 13
  138.0462 1857.5 16
  139.054 6149.2 54
  140.0493 2921.5 25
  145.0647 1205.3 10
  151.018 1695.3 15
  153.0571 4698.9 41
  154.0649 112565.5 999
  155.0601 23917.3 212
  155.0727 10454.7 92
  156.0805 2493.5 22
  164.0259 10867.6 96
  164.0492 6960 61
  165.057 5058.3 44
  166.0649 6192.6 54
  173.0151 1662.7 14
  179.0601 2495.4 22
  180.0678 1706.9 15
  181.0757 58289 517
  182.0836 20644 183
  190.0415 9438.9 83
  201.0336 2704 23
  216.0446 1766 15
  218.0602 1355.5 12
