ACCESSION: UF013014
RECORD_TITLE: 3,3'-Dichlorobenzidine; APCI-ITFT; MS2; CE: 180; 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 180 (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: 21
PK$PEAK: m/z int. rel.int.
  77.0385 6263.6 316
  102.0463 3330.8 168
  103.0542 5443.3 274
  105.0446 4549.9 229
  126.0462 10111.3 510
  127.054 9998.2 504
  128.0494 4129.2 208
  128.0618 2255.7 113
  129.0445 7464.4 376
  130.0649 7016.3 354
  137.0384 3713.1 187
  138.0461 3010.2 151
  139.054 6687.9 337
  140.0493 3735.9 188
  145.0646 3500.9 176
  153.0571 6203 313
  154.065 19790.4 999
  155.0602 19349.1 976
  164.0493 4250.8 214
  179.0604 2170.2 109
  181.0757 2221.9 112
