ACCESSION: MSBNK-BAFG-CSL23111027474
RECORD_TITLE: 3,3`-Dimethoxybenzidine; LC-ESI-QTOF; MS2; 90 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 90
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$SPLASH: splash10-014i-4900000000-7e9afd7207c5c5ddc145
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  39.0222 0.4 15
  51.0232 1.3 50
  62.0144 0.5 19
  63.0224 2.4 93
  65.0376 2.3 89
  74.015 1.5 58
  75.0225 2.1 81
  76.0292 0.8 31
  77.038 7.3 283
  78.0339 0.6 23
  78.0426 0.7 27
  80.0485 2.8 108
  81.054 0.6 23
  87.0221 0.5 19
  88.0307 0.7 27
  89.0376 11.5 447
  90.0452 2.1 81
  91.0534 2.6 101
  92.053 0.5 19
  93.0572 0.5 19
  99.0215 0.4 15
  101.0401 1.2 46
  102.033 0.7 27
  102.0453 1.9 73
  103.0538 3 116
  104.0515 2.6 101
  105.0515 0.8 31
  109.0531 0.7 27
  113.0396 1.9 73
  114.0463 3.4 132
  115.0536 25.7 999
  116.0495 3.4 132
  116.0619 0.7 27
  117.0566 3.9 151
  118.0629 1.1 42
  125.0377 1.1 42
  126.0447 2.1 81
  127.0423 0.5 19
  127.0547 2.2 85
  128.0483 1 38
  129.0508 0.9 34
  130.0646 6.4 248
  131.0666 5.1 198
  139.0537 0.5 19
  140.0486 4.4 171
  141.0557 4 155
  142.0595 1.9 73
  143.0721 0.7 27
  152.0503 0.7 27
  153.0583 1 38
  154.0614 1.1 42
  155.0592 0.9 34
  156.067 0.5 19
  157.0763 1.4 54
  158.0808 1.8 69
  159.0866 0.7 27
  168.0674 0.7 27
  169.0741 0.4 15
//
