ACCESSION: MSBNK-BAFG-CSL23111027472
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 70 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 70
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$SPLASH: splash10-066u-0900000000-8d41220924d037b56262
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0382 0.7 13
  77.038 3.2 63
  80.0489 3.7 73
  89.0373 4 79
  90.0451 0.6 11
  91.0541 2.1 41
  92.0504 0.6 11
  93.0564 0.7 13
  101.0376 0.7 13
  102.0463 1.6 31
  103.0541 2.5 49
  104.0506 2.6 51
  105.0535 0.7 13
  109.0514 4.4 87
  113.0382 0.5 9
  114.0438 1 19
  115.0532 50 999
  116.0497 4.4 87
  116.0609 4.6 91
  117.0564 7.5 149
  118.0631 2.8 55
  119.0719 0.6 11
  122.0596 0.7 13
  125.038 0.9 17
  126.047 3.7 73
  127.0527 5.8 115
  128.0511 2.1 41
  129.0577 0.8 15
  130.0647 11.5 229
  131.0685 8.1 161
  132.0796 2 39
  139.0553 0.8 15
  140.048 3.9 77
  141.0555 6.1 121
  142.0638 14.4 287
  143.0719 14.9 297
  146.0591 2 39
  152.0493 3.7 73
  153.056 1.9 37
  154.064 8 159
  155.0579 1.5 29
  156.0679 0.8 15
  157.0758 4.3 85
  158.0815 18.2 363
  159.0866 16 319
  160.0775 0.9 17
  164.0481 0.6 11
  168.0667 4.4 87
  169.075 8 159
  170.0632 1.3 25
  171.0888 0.8 15
  181.0757 1.1 21
  186.078 0.7 13
  187.0857 15.8 315
//
