ACCESSION: MSBNK-Athens_Univ-AU242705
RECORD_TITLE: o-Dianisidine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.513 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$FOCUSED_ION: BASE_PEAK 245.1273
MS$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$SPLASH: splash10-0a4r-0900000000-29ed0ec9eec7013b680f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.63
  117.0565 C8H7N+ 1 117.0573 -6.52
  118.0639 C8H8N+ 1 118.0651 -10.66
  126.0453 C10H6+ 2 126.0464 -8.89
  127.0532 C10H7+ 2 127.0542 -8.47
  130.064 C9H8N+ 1 130.0651 -8.54
  131.0701 C9H9N+ 1 131.073 -21.66
  132.0793 C9H10N+ 1 132.0808 -11.15
  140.048 C10H6N+ 1 140.0495 -10.79
  141.0557 C10H7N+ 1 141.0573 -11.58
  142.0635 C10H8N+ 1 142.0651 -11.15
  143.0715 C10H9N+ 1 143.073 -9.87
  144.0753 C9[13]CH9N+ 1 144.0769 -11.02
  146.0586 C9H8NO+ 1 146.06 -9.77
  153.0559 C11H7N+ 1 153.0573 -9.31
  154.0638 C11H8N+ 1 154.0651 -8.91
  155.0599 C10H7N2+ 1 155.0604 -2.97
  157.0747 C10H9N2+ 1 157.076 -8.17
  158.0826 C10H10N2+ 1 158.0838 -7.77
  159.0859 C9[13]CH10N2+ 1 159.0878 -11.89
  160.0752 C10H10NO+ 1 160.0757 -2.83
  160.0892 C8[13]C2H10N2+ 1 160.0911 -11.78
  168.0665 C11H8N2+ 1 168.0682 -9.85
  169.0747 C11H9N2+ 1 169.076 -7.96
  170.0584 C11H8NO+ 1 170.06 -9.45
  170.0819 C11H10N2+ 1 170.0838 -11.41
  171.0653 C11H9NO+ 1 171.0679 -15.13
  171.0892 C11H11N2+ 1 171.0917 -14.38
  181.0743 C12H9N2+ 1 181.076 -9.75
  182.0819 C12H10N2+ 1 182.0838 -10.51
  186.0775 C11H10N2O+ 1 186.0788 -6.64
  187.0854 C11H11N2O+ 1 187.0866 -6.11
  188.0881 C10[13]CH11N2O+ 1 188.0905 -12.5
  197.0692 C12H9N2O+ 1 197.0709 -8.61
  198.0769 C12H10N2O+ 1 198.0788 -9.46
  201.1011 C12H13N2O+ 1 201.1022 -5.59
  202.1042 C11[13]CH13N2O+ 1 202.1061 -9.5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  115.0536 30020 33
  117.0565 8972 10
  118.0639 4472 5
  126.0453 7068 7
  127.0532 4908 5
  130.064 60044 67
  131.0701 10776 12
  132.0793 9068 10
  140.048 10752 12
  141.0557 10440 11
  142.0635 33136 37
  143.0715 108292 121
  144.0753 9896 11
  146.0586 10368 11
  153.0559 18084 20
  154.0638 50528 56
  155.0599 12276 13
  157.0747 41916 47
  158.0826 890108 999
  159.0859 75508 84
  160.0752 6008 6
  160.0892 5000 5
  168.0665 7184 8
  169.0747 98880 110
  170.0584 15596 17
  170.0819 66328 74
  171.0653 5200 5
  171.0892 21392 24
  181.0743 16692 18
  182.0819 15556 17
  186.0775 134596 151
  187.0854 474824 532
  188.0881 52540 58
  197.0692 9148 10
  198.0769 9820 11
  201.1011 31388 35
  202.1042 4740 5
//