ACCESSION: MSBNK-BAFG-CSL2311109184
RECORD_TITLE: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05c2-2900000000-515ff752d099e6dd5dc5
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.0453 2.8 16
  67.062 1.9 11
  77.0441 72 427
  78.0382 10 59
  79.0593 38.8 230
  80.0543 4.1 24
  89.0429 2.5 14
  91.0583 3.1 18
  92.0528 36.1 214
  93.0608 3.6 21
  94.0681 41.6 246
  104.0514 59 350
  105.0442 4.7 27
  106.0664 93.9 557
  107.0508 5.2 30
  107.0746 4.5 26
  115.0553 2.1 12
  117.0607 2.5 14
  119.061 13.4 79
  120.0456 45.2 268
  121.0772 78.7 466
  122.0612 24 142
  132.0453 102.1 605
  133.0289 2.2 13
  133.0786 1.8 10
  134.0478 22.4 132
  134.0916 3.7 21
  147.0558 168.4 999
  148.0404 1.9 11
  149.0501 1.8 10
  149.0719 7.8 46
  149.1083 2.1 12
  150.0551 25.1 148
  159.0926 1.7 10
  160.0501 7.4 43
  165.0671 1.7 10
  175.0507 29.4 174
  185.071 1.8 10
  193.0615 1.8 10
//