ACCESSION: MSBNK-BAFG-CSL23111027471
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 60 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 60
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$SPLASH: splash10-05n3-0900000000-7e2ad3ee2702198ae584
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  77.0386 1.2 19
  80.0483 1.8 29
  89.0384 1.6 25
  91.0542 1.1 17
  93.0557 0.8 12
  102.0469 0.7 11
  103.0508 1.6 25
  104.048 0.9 14
  105.0671 1.1 17
  109.0504 3.2 51
  115.0533 37.1 600
  116.0488 1.3 21
  116.0613 4.8 77
  117.055 5.9 95
  118.0633 2.9 46
  126.0448 2.6 42
  127.054 4.1 66
  128.0497 2.3 37
  130.0639 7.8 126
  131.0672 6.2 100
  132.0794 3.6 58
  139.0534 0.8 12
  140.0485 1.9 30
  141.0556 2.9 46
  142.0647 12.3 199
  143.0716 24.1 390
  146.0587 2.4 38
  152.0505 2.7 43
  153.0556 3.7 59
  154.0634 11.5 186
  155.0581 2.1 34
  157.074 2.7 43
  158.083 21.2 343
  159.0863 31.7 513
  160.0743 1.1 17
  167.0647 0.7 11
  168.0664 3.2 51
  169.0751 19.9 322
  170.0598 2.9 46
  170.0839 4 64
  171.0676 0.7 11
  171.088 2.1 34
  181.0762 3.1 50
  182.0818 1.2 19
  186.0777 1.5 24
  187.086 61.7 999
  197.0703 0.8 12
//
