ACCESSION: MSBNK-Athens_Univ-AU243306
RECORD_TITLE: Benzidine; LC-ESI-QTOF; MS2; CE: Ramp 17.5-26.2 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 2433

CH$NAME: Benzidine
CH$NAME: 4-(4-aminophenyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂
CH$EXACT_MASS: 184.10004838
CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2
CH$LINK: CAS 92-87-5
CH$LINK: CHEBI 80495
CH$LINK: PUBCHEM CID:7111
CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6844
CH$LINK: COMPTOX DTXSID2020137

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 17.5-26.2 eV
AC$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 3.974 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$FOCUSED_ION: BASE_PEAK 214.108
MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073
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$SPLASH: splash10-00lr-0900000000-96707047b478ec8ec670
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0578 C6H7N+ 1 93.0573 4.83
  130.0642 C9H8N+ 1 130.0651 -7.26
  139.0533 C11H7+ 1 139.0542 -6.31
  141.0688 C11H9+ 1 141.0699 -7.88
  143.0716 C10H9N+ 1 143.073 -9.27
  144.0799 C10H10N+ 1 144.0808 -5.91
  151.0522 C12H7+ 1 151.0542 -13.44
  152.0602 C12H8+ 1 152.0621 -12.19
  153.0568 C11H7N+ 1 153.0573 -3.56
  156.0797 C11H10N+ 1 156.0808 -7.16
  157.0871 C11H11N+ 1 157.0886 -9.83
  158.0853 C10H10N2+ 1 158.0838 8.98
  158.0945 C11H12N+ 1 158.0964 -12.43
  166.0638 C12H8N+ 1 166.0651 -7.76
  167.0719 C12H9N+ 1 167.073 -6.45
  168.0797 C12H10N+ 1 168.0808 -6.52
  169.0853 C11[13]CH10N+ 1 169.0847 3.65
  170.0837 C11H10N2+ 1 170.0838 -1.13
  179.0588 C12H7N2+ 1 179.0604 -8.92
  182.0826 C12H10N2+ 1 182.0838 -7.07
  183.0905 C12H11N2+ 1 183.0917 -6.24
  184.0985 C12H12N2+ 1 184.0995 -5.2
  185.1053 C12H13N2+ 1 185.1073 -11.1
  186.1089 C11[13]CH13N2+ 1 186.1112 -12.37
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  93.0578 3416 10
  130.0642 2856 8
  139.0533 1724 5
  141.0688 14560 44
  143.0716 4348 13
  144.0799 3540 10
  151.0522 3176 9
  152.0602 2468 7
  153.0568 2404 7
  156.0797 10304 31
  157.0871 5924 18
  158.0853 1700 5
  158.0945 3216 9
  166.0638 5988 18
  167.0719 68152 208
  168.0797 103548 317
  169.0853 16368 50
  170.0837 2100 6
  179.0588 2388 7
  182.0826 2644 8
  183.0905 30656 93
  184.0985 325996 999
  185.1053 152008 465
  186.1089 13356 40
//