MassBank Record: UF414002

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o-Dianisidine; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UF414002
RECORD_TITLE: o-Dianisidine; LC-ESI-ITFT; MS2; CE: 80; 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: 244.12119999999998753992258571088314056396484375
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$LINK: CHEMSPIDER 8104
CH$LINK: COMPTOX DTXSID3025091
CH$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N
CH$LINK: KEGG C19231
CH$LINK: PUBCHEM CID:8411

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-000i-0910000000-a6efe7b1db0b5a58a4f2
PK$ANNOTATION: 181.0767 C12H9N2+ 1 181.076 3.71
  182.0844 C12H10N2+ 1 182.0838 3.16
  187.0871 C11H11N2O+ 1 187.0866 2.91
  198.0794 C12H10N2O+ 1 198.0788 3.46
  202.1062 C7H14N4O3+ 1 202.106 0.65
  213.1033 C13H13N2O+ 1 213.1022 4.98
  215.0823 C12H11N2O2+ 1 215.0815 3.73
  230.1057 C13H14N2O2+ 1 230.105 2.93
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  181.0767 6661.1 31
  182.0844 12518.2 59
  187.0871 211886.6 999
  198.0794 36281.2 171
  202.1062 16310.7 76
  213.1033 5473.8 25
  215.0823 20950.4 98
  230.1057 5972.4 28
//