ACCESSION: MSBNK-BAFG-CSL2311109195
RECORD_TITLE: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine; 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$NAME: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₈N₂O₄
CH$EXACT_MASS: 266.1267
CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC
CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17)
CH$LINK: CAS 7450-62-6
CH$LINK: INCHIKEY PHYURWGMBQTCSY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 10.056 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 267.1339
MS$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$SPLASH: splash10-004l-7900000000-f85f041671079b51adb7
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0455 7.7 62
  67.05 1.8 14
  67.0604 3.6 29
  77.0438 122.9 999
  78.0379 15.2 123
  79.0588 38.5 312
  80.0532 6 48
  89.042 3.5 28
  91.0562 4.1 33
  92.0524 36.9 299
  93.0599 7.7 62
  94.068 43.9 356
  102.0352 2.8 22
  104.0513 57.3 465
  105.0471 7.9 64
  106.0652 59.9 486
  107.0513 3.7 30
  107.074 5.1 41
  108.0686 2.6 21
  115.0525 2.2 17
  117.0584 3.1 25
  118.0632 2.3 18
  119.0606 9.4 76
  120.0445 23.5 191
  121.0767 38.7 314
  122.0599 11.6 94
  132.0449 44 357
  132.0673 1.3 10
  133.0303 1.8 14
  133.0754 1.3 10
  134.0476 19.7 160
  134.0855 1.4 11
  147.0551 55.7 452
  149.0712 1.3 10
  150.0542 5.9 47
  160.0569 1.9 15
  175.0495 2.7 21
//