ACCESSION: MSBNK-BAFG-CSL23111027478
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 130 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 130
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$SPLASH: splash10-0iti-9100000000-4b44c7a5df69681c0e6f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  39.023 1.9 421
  50.0147 1.7 377
  51.0225 2.8 621
  52.019 0.7 155
  53.0383 0.4 88
  61.007 1.3 288
  62.0152 2.4 532
  63.0225 4.5 999
  64.03 0.4 88
  65.0393 0.8 177
  74.0148 4.3 954
  75.022 2 444
  76.0298 0.5 111
  77.0388 2.3 510
  78.042 0.9 199
  80.0516 0.5 111
  86.0144 1 222
  87.0226 1.2 266
  88.0301 1 222
  89.0372 3.8 843
  90.0429 0.6 133
  98.0139 1.1 244
  99.023 0.5 111
  113.0367 1 222
  114.0435 0.8 177
  115.054 0.9 199
  126.0464 0.7 155
  140.0485 0.8 177
//
