ACCESSION: MSBNK-BAFG-CSL23111027476
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 110 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 110
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$SPLASH: splash10-00n0-9400000000-644b0f484499fc812b52
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  39.0226 1.9 191
  50.0148 0.8 80
  51.0225 3.1 312
  52.0186 0.5 50
  53.0384 0.5 50
  61.0082 0.8 80
  62.0143 1.6 161
  63.0222 5.1 514
  65.0383 2.9 292
  74.0149 3.3 333
  75.0225 3.3 333
  76.0267 0.7 70
  77.0376 6.6 666
  78.0323 0.4 40
  78.0412 1.4 141
  80.0491 1.5 151
  86.0148 0.8 80
  87.0226 1 100
  88.03 1.9 191
  89.0379 9.9 999
  90.042 1.4 141
  91.0539 1 100
  98.0159 0.7 70
  99.0221 1 100
  101.0387 0.5 50
  102.0434 0.9 90
  103.0537 1.5 151
  104.0505 1.6 161
  105.053 0.6 60
  113.0375 1.4 141
  114.0459 1.8 181
  115.0533 7.1 716
  116.0484 1 100
  117.0558 0.8 80
  126.0459 0.7 70
  127.0537 0.7 70
  128.0519 0.4 40
  130.0641 0.9 90
  131.0652 0.7 70
  140.0486 2.3 232
  141.0569 0.9 90
  152.0478 0.5 50
//
