ACCESSION: MSBNK-Athens_Univ-AU242701
RECORD_TITLE: o-Dianisidine; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.530 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$FOCUSED_ION: BASE_PEAK 245.1276
MS$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 2.10.0

PK$SPLASH: splash10-0005-0090000000-ebb3d54e0dc259c68bee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  201.1015 C12H13N2O+ 1 201.1022 -3.89
  213.1011 C13H13N2O+ 1 213.1022 -5.45
  229.0961 C13H13N2O2+ 1 229.0972 -4.78
  230.1042 C13H14N2O2+ 1 230.105 -3.18
  243.1119 C14H15N2O2+ 1 243.1128 -3.66
  244.1203 C14H16N2O2+ 1 244.1206 -1.23
  245.1279 C14H17N2O2+ 1 245.1285 -2.26
  246.1311 C13[13]CH17N2O2+ 1 246.1324 -5.03
  247.1336 C12[13]C2H17N2O2+ 1 247.1357 -8.64
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  201.1015 7084 6
  213.1011 8100 7
  229.0961 14184 13
  230.1042 28608 26
  243.1119 23332 21
  244.1203 804908 748
  245.1279 1074720 999
  246.1311 137200 127
  247.1336 12276 11
//