ACCESSION: MSBNK-Athens_Univ-AU243302
RECORD_TITLE: Benzidine; LC-ESI-QTOF; MS2; CE: 20 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 2433

CH$NAME: Benzidine
CH$NAME: 4-(4-aminophenyl)aniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂
CH$EXACT_MASS: 184.1000484
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.000 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$FOCUSED_ION: BASE_PEAK 214.1079
MS$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$SPLASH: splash10-001i-0900000000-6d5cea57dad67c96b542
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0637 C9H8N+ 1 130.0651 -10.99
  141.0682 C11H9+ 1 141.0699 -11.99
  143.0712 C10H9N+ 1 143.073 -12
  144.0787 C10H10N+ 1 144.0808 -14.22
  151.0528 C12H7+ 1 151.0542 -9.44
  156.0789 C11H10N+ 1 156.0808 -12.08
  157.0862 C11H11N+ 1 157.0886 -15.19
  158.0941 C11H12N+ 1 158.0964 -14.51
  166.0632 C12H8N+ 1 166.0651 -11.67
  167.0712 C12H9N+ 1 167.073 -10.19
  168.0791 C12H10N+ 1 168.0808 -9.95
  169.0843 C11[13]CH10N+ 1 169.0847 -2.48
  182.083 C12H10N2+ 1 182.0838 -4.58
  183.09 C12H11N2+ 1 183.0917 -8.99
  184.0983 C12H12N2+ 1 184.0995 -6.51
  185.1047 C12H13N2+ 1 185.1073 -14.05
  186.1083 C11[13]CH13N2+ 1 186.1112 -15.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  130.0637 3244 6
  141.0682 11816 22
  143.0712 3624 6
  144.0787 4096 7
  151.0528 2848 5
  156.0789 9880 18
  157.0862 4788 9
  158.0941 3284 6
  166.0632 6736 12
  167.0712 50268 94
  168.0791 139200 262
  169.0843 23540 44
  182.083 2660 5
  183.09 25060 47
  184.0983 530140 999
  185.1047 170464 321
  186.1083 18056 34
//