ACCESSION: MSBNK-BAFG-CSL2311109188
RECORD_TITLE: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-004l-0900000000-e0d272e1f447c357d6aa
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  104.0503 6.1 10
  106.0665 51.8 90
  120.0447 9.2 16
  121.0768 62.3 108
  122.0611 6.4 11
  132.0456 37.4 65
  134.0964 12.4 21
  147.0555 201.8 352
  149.0713 48 83
  149.1064 5.8 10
  150.055 48.8 85
  165.066 26.5 46
  175.0499 572.2 999
  178.0863 19.1 33
  185.07 6.3 10
  193.0606 366.1 639
  203.0807 16.8 29
  206.0918 6.5 11
  221.0921 78.8 137
//