ACCESSION: MSBNK-Athens_Univ-AU242406
RECORD_TITLE: 3,3`-Dichlorobenzidine; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2424

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$EXACT_MASS: 252.02210368
CH$SMILES: NC1=CC=C(C=C1Cl)C1=CC=C(N)C(Cl)=C1
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$LINK: CHEBI 82315
CH$LINK: KEGG C19225
CH$LINK: PUBCHEM CID:7070
CH$LINK: INCHIKEY HUWXDEQWWKGHRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6803
CH$LINK: COMPTOX DTXSID6020432

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.869 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0294
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udi-0190000000-1b8156d31d9cd68ec273
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0168 C6H6ClN+ 1 127.0183 -12.08
  154.0634 C11H8N+ 1 154.0651 -11.23
  155.07 C11H9N+ 1 155.073 -19.18
  181.0749 C12H9N2+ 1 181.076 -6.09
  182.0829 C12H10N2+ 1 182.0838 -4.99
  183.0855 C11[13]CH10N2+ 1 183.0878 -12.09
  188.0233 C11H7ClN+ 1 188.0262 -14.98
  189.0311 C11H8ClN+ 1 189.034 -15.39
  190.0405 C11H9ClN+ 1 190.0418 -7.11
  191.045 C10[13]CH9ClN+ 1 191.0457 -3.71
  192.0384 C11H9[37]ClN+ 1 192.0394 -5.21
  201.0323 C12H8ClN+ 1 201.034 -8.35
  215.0349 C12H8ClN2+ 1 215.0371 -9.82
  216.0444 C12H9ClN2+ 1 216.0449 -2.19
  217.0517 C12H10ClN2+ 1 217.0527 -4.85
  218.0597 C12H11ClN2+ 1 218.0605 -3.68
  219.049 C12H10[37]ClN2+ 1 219.0503 -5.92
  220.0536 C12H11[37]ClN2+ 1 220.0581 -20.49
  224.0021 C11H8Cl2N+ 1 224.0028 -3.37
  225.0051 C10[13]CH8Cl2N+ 1 225.0067 -7.42
  225.999 C11H8Cl[37]ClN+ 1 226.0004 -6.45
  251.0129 C12H9Cl2N2+ 1 251.0137 -3.29
  252.021 C12H10Cl2N2+ 1 252.0216 -2.21
  253.0107 C12H9Cl[37]ClN2+ 1 253.0113 -2.39
  253.0264 C12H11Cl2N2+ 1 253.0294 -11.97
  254.0181 C12H10Cl[37]ClN2+ 1 254.0192 -4.31
  255.024 C12H11Cl[37]ClN2+ 1 255.027 -11.56
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  127.0168 428 6
  154.0634 2000 31
  155.07 580 9
  181.0749 5724 91
  182.0829 13380 213
  183.0855 1688 26
  188.0233 424 6
  189.0311 456 7
  190.0405 3296 52
  191.045 476 7
  192.0384 924 14
  201.0323 620 9
  215.0349 1332 21
  216.0444 3084 49
  217.0517 18268 291
  218.0597 7084 112
  219.049 3556 56
  220.0536 1288 20
  224.0021 4420 70
  225.0051 580 9
  225.999 3428 54
  251.0129 9640 153
  252.021 62712 999
  253.0107 8712 138
  253.0264 21240 338
  254.0181 33404 532
  255.024 10476 166
//