ACCESSION: MSBNK-UFZ-UF414004
RECORD_TITLE: o-Dianisidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4140

CH$NAME: o-Dianisidine
CH$NAME: 3,3`-Dimethodybenzidine
CH$NAME: 4-(4-Amino-3-methoxyphenyl)-2-methoxyaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₆N₂O₂
CH$EXACT_MASS: 244.1212
CH$SMILES: COc1cc(ccc1N)-c1ccc(N)c(OC)c1
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.299 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 119.1068
MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-001i-0090000000-5b4535b5a240a6244a71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  181.0765 C12H9N2+ 1 181.076 2.87
  182.0845 C12H10N2+ 1 182.0838 3.75
  198.0795 C12H10N2O+ 1 198.0788 3.54
  201.1026 C12H13N2O+ 1 201.1022 1.98
  202.1061 C7H14N4O3+ 1 202.106 0.5
  213.1029 C13H13N2O+ 1 213.1022 3.11
  214.1108 C13H14N2O+ 1 214.1101 3.51
  217.098 C12H13N2O2+ 1 217.0972 3.81
  229.098 C13H13N2O2+ 1 229.0972 3.89
  230.1059 C13H14N2O2+ 1 230.105 3.92
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  181.0765 4056.8 5
  182.0845 4790 6
  198.0795 2761.9 4
  201.1026 1610.5 2
  202.1061 11036 16
  213.1029 172117.5 249
  214.1108 25323.1 36
  217.098 6138.4 8
  229.098 4907.3 7
  230.1059 687884.9 999
//