ACCESSION: MSBNK-BAFG-CSL23111027475
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 100 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 100
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$SPLASH: splash10-0170-8900000000-c62c49696ab3be7da133
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0235 0.9 55
  50.0156 0.4 24
  51.0223 2.2 136
  52.018 0.5 31
  62.0148 0.9 55
  63.023 3.8 235
  65.0379 2.8 173
  74.0142 1.9 117
  75.0228 3.2 198
  76.0316 0.7 43
  77.0384 7.3 452
  78.0415 2.1 130
  80.0482 2.1 130
  81.0529 0.5 31
  86.014 0.7 43
  87.0224 1.4 86
  88.03 0.6 37
  89.0377 11.6 719
  90.0453 1.6 99
  91.0544 1.2 74
  98.0118 0.5 31
  99.0218 1.2 74
  101.0378 1.2 74
  102.0459 2 124
  103.0532 2.4 148
  104.0532 2.3 142
  105.0542 0.6 37
  109.052 0.6 37
  113.0377 2.2 136
  114.0468 2.5 155
  115.0531 16.1 999
  116.0494 2 124
  117.0562 1.8 111
  125.037 0.5 31
  126.0452 1.7 105
  127.0542 1.1 68
  128.0504 0.8 49
  129.0524 0.6 37
  130.0645 3.1 192
  131.0674 2.1 130
  140.0488 3.8 235
  141.0557 1.8 111
  143.0558 0.4 24
  151.0404 0.5 31
  157.072 0.5 31
  158.0838 0.5 31
//
