ACCESSION: MSBNK-Athens_Univ-AU242403
RECORD_TITLE: 3,3`-Dichlorobenzidine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.05
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$NAME: 3,3`-Dichlorobenzidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀Cl₂N₂
CH$EXACT_MASS: 252.0221037
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.933 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$FOCUSED_ION: BASE_PEAK 244.1901
MS$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$SPLASH: splash10-0udi-0390000000-f1a8b75cdb48465afe52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.016 C6H6ClN+ 1 127.0183 -18.03
  127.0563 C10H7+ 1 127.0542 16.34
  131.0708 C9H9N+ 1 131.073 -16.4
  153.0547 C11H7N+ 1 153.0573 -17.22
  154.0632 C11H8N+ 1 154.0651 -12.2
  155.0704 C11H9N+ 1 155.073 -16.59
  164.0242 C9H7ClN+ 1 164.0262 -12.06
  179.0614 C12H7N2+ 1 179.0604 6
  180.0684 C12H8N2+ 1 180.0682 0.93
  181.0745 C12H9N2+ 1 181.076 -8.3
  182.0825 C12H10N2+ 1 182.0838 -7.67
  183.0861 C11[13]CH10N2+ 1 183.0878 -9.28
  188.0237 C11H7ClN+ 1 188.0262 -12.81
  189.0341 C11H8ClN+ 1 189.034 0.53
  190.0403 C11H9ClN+ 1 190.0418 -8.1
  191.0442 C10[13]CH9ClN+ 1 191.0457 -7.95
  192.0385 C11H9[37]ClN+ 1 192.0394 -4.59
  200.0237 C12H7ClN+ 1 200.0262 -12.44
  201.0319 C12H8ClN+ 1 201.034 -10.41
  215.0354 C12H8ClN2+ 1 215.0371 -7.91
  216.0435 C12H9ClN2+ 1 216.0449 -6.24
  217.0326 C12H8[37]ClN2+ 1 217.0347 -9.29
  217.0516 C12H10ClN2+ 1 217.0527 -4.9
  218.0589 C12H11ClN2+ 1 218.0605 -7.58
  219.0483 C12H10[37]ClN2+ 1 219.0503 -9.07
  220.0554 C12H11[37]ClN2+ 1 220.0581 -12.19
  224.0012 C11H8Cl2N+ 1 224.0028 -7.46
  225.0048 C10[13]CH8Cl2N+ 1 225.0067 -8.41
  225.9991 C11H8Cl[37]ClN+ 1 226.0004 -6.01
  234.9908 C12H7Cl2N+ 1 234.995 -17.78
  251.0135 C12H9Cl2N2+ 1 251.0137 -0.86
  252.0205 C12H10Cl2N2+ 1 252.0216 -4.05
  253.0232 C11[13]CH10Cl2N2+ 1 253.0255 -8.95
  254.0178 C12H10Cl[37]ClN2+ 1 254.0192 -5.36
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  127.016 564 17
  127.0563 344 10
  131.0708 384 12
  153.0547 368 11
  154.0632 4832 152
  155.0704 1204 38
  164.0242 416 13
  179.0614 332 10
  180.0684 360 11
  181.0745 10148 320
  182.0825 16676 526
  183.0861 2020 63
  188.0237 764 24
  189.0341 656 20
  190.0403 5436 171
  191.0442 580 18
  192.0385 1556 49
  200.0237 524 16
  201.0319 716 22
  215.0354 2808 88
  216.0435 3608 113
  217.0326 884 27
  217.0516 13728 433
  218.0589 5716 180
  219.0483 3284 103
  220.0554 1300 41
  224.0012 5844 184
  225.0048 648 20
  225.9991 5464 172
  234.9908 308 9
  251.0135 5436 171
  252.0205 31652 999
  253.0232 6424 202
  254.0178 19084 602
//