ACCESSION: MSBNK-UFZ-UA004901
RECORD_TITLE: 3,3`-dichlorobenzidine; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 49

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$LINK: KEGG C19225
CH$LINK: PUBCHEM CID:7070
CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6803
CH$LINK: COMPTOX DTXSID6020432

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 253.0294
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-014i-0090000000-f8f61ac1f80ad09f847f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  181.0762 C12H9N2+ 1 181.076 1.19
  182.084 C12H10N2+ 1 182.0838 1.1
  190.042 C11H9ClN+ 1 190.0418 0.77
  217.0529 C12H10ClN2+ 1 217.0527 0.91
  218.0606 C12H11ClN2+ 1 218.0605 0.52
  236.0032 C12H8Cl2N+ 1 236.0028 1.52
  252.0221 C12H10Cl2N2+ 1 252.0216 2.24
  253.0298 C12H11Cl2N2+ 1 253.0294 1.62
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  181.0762 270144.3 16
  182.084 720121.5 45
  190.042 57001 3
  217.0529 15881990.3 999
  218.0606 4901036.2 308
  236.0032 42937.4 2
  252.0221 60638.9 3
  253.0298 105910.9 6
//