ACCESSION: MSBNK-BAFG-CSL23111027481
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3,3`-Dimethoxybenzidine
CH$FORMULA: C14H16N2O2
CH$EXACT_MASS: 244.1212
CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N)OC)N
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$LINK: INCHIKEY JRBJSXQPQWSCCF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.188 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 245.1285
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0930000000-87ea4964e270185ff1b2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.0528 1.8 14
  142.0628 1.8 14
  143.0723 10.2 79
  153.0557 1.5 11
  154.0637 3.8 29
  158.0833 5.5 42
  159.0871 13.6 106
  169.0751 8.2 63
  170.0827 26.1 203
  171.0908 2.5 19
  181.0752 2.7 21
  182.0829 5.2 40
  186.0806 4.4 34
  187.0858 128.1 999
  197.0676 2.5 19
  198.0784 21.4 166
  199.0887 1.3 10
  201.1008 4.3 33
  202.105 25 194
  213.1009 10 77
  215.0804 18.5 144
  230.1042 30.3 236
  245.1238 3.9 30
//
