ACCESSION: MSBNK-Athens_Univ-AU242704
RECORD_TITLE: o-Dianisidine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.537 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$FOCUSED_ION: BASE_PEAK 245.1279
MS$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$SPLASH: splash10-000i-0910000000-165de9084df732e5e7d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.49
  130.0639 C9H8N+ 1 130.0651 -9.07
  131.0715 C9H9N+ 1 131.073 -10.99
  142.0635 C10H8N+ 1 142.0651 -11.35
  143.0717 C10H9N+ 1 143.073 -8.55
  144.0757 C9[13]CH9N+ 1 144.0769 -7.87
  146.0592 C9H8NO+ 1 146.06 -5.6
  153.056 C11H7N+ 1 153.0573 -8.53
  154.064 C11H8N+ 1 154.0651 -7.58
  156.0785 C11H10N+ 1 156.0808 -14.85
  157.075 C10H9N2+ 1 157.076 -6.71
  158.083 C10H10N2+ 1 158.0838 -5.59
  159.0863 C9[13]CH10N2+ 1 159.0878 -9.19
  166.0638 C12H8N+ 1 166.0651 -8.16
  167.0713 C12H9N+ 1 167.073 -10.05
  169.0748 C11H9N2+ 1 169.076 -6.95
  170.0591 C11H8NO+ 1 170.06 -5.82
  170.0829 C11H10N2+ 1 170.0838 -5.87
  171.0668 C11H9NO+ 1 171.0679 -6.23
  171.0888 C11H11N2+ 1 171.0917 -16.7
  172.0934 C10[13]CH11N2+ 1 172.0956 -12.72
  181.0746 C12H9N2+ 1 181.076 -7.84
  182.0591 C12H8NO+ 1 182.06 -5.08
  182.0827 C12H10N2+ 1 182.0838 -6.16
  183.0873 C11[13]CH10N2+ 1 183.0878 -2.56
  184.0972 C12H12N2+ 1 184.0995 -12.45
  186.0781 C11H10N2O+ 1 186.0788 -3.79
  187.0857 C11H11N2O+ 1 187.0866 -4.58
  188.0887 C10[13]CH11N2O+ 1 188.0905 -9.71
  189.0916 C9[13]C2H11N2O+ 1 189.0938 -12.04
  197.0701 C12H9N2O+ 1 197.0709 -4.46
  198.078 C12H10N2O+ 1 198.0788 -4.09
  199.0826 C11[13]CH10N2O+ 1 199.0827 -0.23
  201.1017 C12H13N2O+ 1 201.1022 -2.59
  202.1046 C11[13]CH13N2O+ 1 202.1061 -7.57
  213.1019 C13H13N2O+ 1 213.1022 -1.72
  215.0806 C12H11N2O2+ 1 215.0815 -4.14
  216.0842 C11[13]CH11N2O2+ 1 216.0854 -5.37
  230.1043 C13H14N2O2+ 1 230.105 -3.12
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  115.0535 4900 8
  130.0639 16800 29
  131.0715 4216 7
  142.0635 6512 11
  143.0717 46516 81
  144.0757 5128 9
  146.0592 3636 6
  153.056 11536 20
  154.064 27344 48
  156.0785 3240 5
  157.075 11504 20
  158.083 383704 675
  159.0863 35988 63
  166.0638 3408 5
  167.0713 3504 6
  169.0748 50812 89
  170.0591 7532 13
  170.0829 130528 229
  171.0668 6368 11
  171.0888 27728 48
  172.0934 3576 6
  181.0746 13308 23
  182.0591 2948 5
  182.0827 28956 50
  183.0873 4624 8
  184.0972 3408 5
  186.0781 302216 531
  187.0857 567732 999
  188.0887 59908 105
  189.0916 4104 7
  197.0701 9976 17
  198.078 58908 103
  199.0826 11412 20
  201.1017 261504 460
  202.1046 30884 54
  213.1019 7440 13
  215.0806 35272 62
  216.0842 4708 8
  230.1043 14140 24
//