ACCESSION: MSBNK-BAFG-CSL23111027473
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 80 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 80
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$SPLASH: splash10-014i-1900000000-805c8a7674a752a170cc
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  51.0217 0.7 16
  62.0151 0.4 9
  63.0222 1.1 25
  65.0389 1.2 28
  74.0132 0.5 11
  75.0222 1.3 30
  76.0308 0.6 14
  77.038 7.2 169
  78.0352 1 23
  80.0485 3.1 73
  87.0212 0.5 11
  89.0378 7.9 186
  90.0464 1.5 35
  91.0544 3.7 87
  92.0512 0.8 18
  93.0567 0.6 14
  99.0234 0.9 21
  101.0388 1.6 37
  102.0457 2.4 56
  103.0539 2.8 65
  104.0502 3.9 91
  105.0504 0.8 18
  109.0511 2 47
  113.0389 0.8 18
  114.0456 2.7 63
  115.0535 42.4 999
  116.0498 5.8 136
  117.0562 7 164
  118.0637 1.9 44
  119.063 0.6 14
  122.0585 0.5 11
  125.0371 0.6 14
  126.0453 3.5 82
  127.0528 5.7 134
  128.0483 1.6 37
  128.0608 0.5 11
  129.0438 0.5 11
  130.0647 10.3 242
  131.0668 9.3 219
  132.0765 0.6 14
  139.0556 0.9 21
  140.0486 5.6 131
  141.0555 8.1 190
  142.0632 5 117
  143.0574 1.6 37
  143.0744 2.4 56
  146.0566 0.8 18
  151.0446 0.4 9
  152.0493 1.9 44
  153.0573 0.8 18
  154.0648 2.7 63
  155.0594 1.1 25
  156.0675 0.8 18
  157.0728 2.3 54
  158.0814 6 141
  159.0859 3.9 91
  164.0526 0.5 11
  167.0614 0.6 14
  168.0671 3.7 87
  169.076 2 47
  170.0557 0.6 14
  187.0863 2.6 61
//
