ACCESSION: MSBNK-Athens_Univ-AU242702
RECORD_TITLE: o-Dianisidine; 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 2427

CH$NAME: o-Dianisidine
CH$NAME: 3,3`-Dimethoxybenzidine
CH$NAME: 4-(4-amino-3-methoxyphenyl)-2-methoxyaniline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 5.505 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$FOCUSED_ION: BASE_PEAK 245.1275
MS$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$SPLASH: splash10-001m-0090000000-4c4011602050c29737ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  158.0825 C10H10N2+ 1 158.0838 -8.76
  170.082 C11H10N2+ 1 170.0838 -10.62
  181.0745 C12H9N2+ 1 181.076 -8.58
  182.0823 C12H10N2+ 1 182.0838 -8.45
  183.0901 C12H11N2+ 1 183.0917 -8.55
  184.0979 C12H12N2+ 1 184.0995 -8.79
  186.0773 C11H10N2O+ 1 186.0788 -7.97
  187.0854 C11H11N2O+ 1 187.0866 -6.17
  198.0773 C12H10N2O+ 1 198.0788 -7.31
  199.0828 C11[13]CH10N2O+ 1 199.0827 0.89
  200.093 C12H12N2O+ 1 200.0944 -7.28
  201.1014 C12H13N2O+ 1 201.1022 -4.23
  202.104 C11[13]CH13N2O+ 1 202.1061 -10.39
  213.1015 C13H13N2O+ 1 213.1022 -3.55
  214.1063 C12[13]CH13N2O+ 1 214.1061 0.7
  215.0805 C12H11N2O2+ 1 215.0815 -4.79
  215.1129 C13H15N2O+ 1 215.1179 -23.09
  216.084 C11[13]CH11N2O2+ 1 216.0854 -6.35
  228.0886 C13H12N2O2+ 1 228.0893 -3.32
  229.0965 C13H13N2O2+ 1 229.0972 -2.93
  230.104 C13H14N2O2+ 1 230.105 -4.18
  231.1073 C12[13]CH14N2O2+ 1 231.1089 -6.77
  232.1099 C11[13]C2H14N2O2+ 1 232.1122 -9.98
  244.1201 C14H16N2O2+ 1 244.1206 -2.25
  245.1274 C14H17N2O2+ 1 245.1285 -4.4
  246.1308 C13[13]CH17N2O2+ 1 246.1324 -6.15
  247.1317 C12[13]C2H17N2O2+ 1 247.1357 -16.25
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  158.0825 7656 9
  170.082 6444 8
  181.0745 4308 5
  182.0823 6788 8
  183.0901 5328 6
  184.0979 7536 9
  186.0773 11248 14
  187.0854 29364 36
  198.0773 41528 51
  199.0828 8264 10
  200.093 6092 7
  201.1014 339324 424
  202.104 36628 45
  213.1015 252916 316
  214.1063 46468 58
  215.0805 51168 63
  215.1129 7752 9
  216.084 6748 8
  228.0886 18140 22
  229.0965 300540 375
  230.104 799172 999
  231.1073 86464 108
  232.1099 7048 8
  244.1201 504572 630
  245.1274 485308 606
  246.1308 63368 79
  247.1317 6480 8
//