ACCESSION: MSBNK-Athens_Univ-AU242703
RECORD_TITLE: o-Dianisidine; 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 2427

CH$NAME: o-Dianisidine
CH$NAME: 3,3`-Dimethoxybenzidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₂O₂
CH$EXACT_MASS: 244.1211778
CH$SMILES: COC1=CC(=CC=C1N)C1=CC(OC)=C(N)C=C1
CH$IUPAC: InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3
CH$LINK: CAS 119-90-4
CH$LINK: CHEBI 82321
CH$LINK: KEGG C19231
CH$LINK: PUBCHEM CID:8411
CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8104
CH$LINK: COMPTOX DTXSID3025091

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 5.520 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$FOCUSED_ION: BASE_PEAK 245.1274
MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285
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$SPLASH: splash10-0udr-0590000000-ac31a20e66847fd55467
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0638 C9H8N+ 1 130.0651 -10.44
  143.0715 C10H9N+ 1 143.073 -10.26
  154.0637 C11H8N+ 1 154.0651 -9.24
  158.0825 C10H10N2+ 1 158.0838 -8.77
  159.0863 C9[13]CH10N2+ 1 159.0878 -8.87
  169.0743 C11H9N2+ 1 169.076 -10.44
  170.0823 C11H10N2+ 1 170.0838 -8.91
  171.0886 C11H11N2+ 1 171.0917 -18.14
  181.0743 C12H9N2+ 1 181.076 -9.59
  182.0822 C12H10N2+ 1 182.0838 -9.31
  183.0881 C11[13]CH10N2+ 1 183.0878 1.81
  184.0973 C12H12N2+ 1 184.0995 -11.95
  186.0775 C11H10N2O+ 1 186.0788 -6.87
  187.0854 C11H11N2O+ 1 187.0866 -6.16
  188.0883 C10[13]CH11N2O+ 1 188.0905 -11.53
  197.07 C12H9N2O+ 1 197.0709 -5.01
  198.0778 C12H10N2O+ 1 198.0788 -4.9
  199.0825 C11[13]CH10N2O+ 1 199.0827 -0.71
  201.1013 C12H13N2O+ 1 201.1022 -4.7
  202.1045 C11[13]CH13N2O+ 1 202.1061 -7.96
  203.1065 C10[13]C2H13N2O+ 1 203.1095 -14.66
  213.1013 C13H13N2O+ 1 213.1022 -4.39
  214.1056 C12[13]CH13N2O+ 1 214.1061 -2.37
  215.0806 C12H11N2O2+ 1 215.0815 -4.39
  216.0839 C11[13]CH11N2O2+ 1 216.0854 -6.97
  229.0962 C13H13N2O2+ 1 229.0972 -4.02
  230.104 C13H14N2O2+ 1 230.105 -4.42
  231.1071 C12[13]CH14N2O2+ 1 231.1089 -7.78
  244.1196 C14H16N2O2+ 1 244.1206 -4.2
  245.1266 C14H17N2O2+ 1 245.1285 -7.72
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  130.0638 6196 6
  143.0715 11212 11
  154.0637 9440 9
  158.0825 67268 69
  159.0863 6332 6
  169.0743 12328 12
  170.0823 81748 84
  171.0886 17008 17
  181.0743 13544 13
  182.0822 31212 32
  183.0881 5540 5
  184.0973 6844 7
  186.0775 148696 153
  187.0854 389996 402
  188.0883 35324 36
  197.07 5016 5
  198.0778 194360 200
  199.0825 33980 35
  201.1013 968416 999
  202.1045 102704 105
  203.1065 7300 7
  213.1013 117740 121
  214.1056 23240 23
  215.0806 194972 201
  216.0839 23404 24
  229.0962 71668 73
  230.104 280528 289
  231.1071 35356 36
  244.1196 22760 23
  245.1266 9988 10
//