ACCESSION: MSBNK-BAFG-CSL2311109186
RECORD_TITLE: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-00ba-1900000000-3d6eb90fe37e49f6571a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.0441 29.8 216
  78.0386 4.8 34
  79.0589 17.4 126
  80.0537 1.6 11
  91.0576 2 14
  92.0527 15.9 115
  93.0631 1.8 13
  94.0681 19 137
  104.0517 26.6 192
  105.0476 2.1 15
  106.0668 59.1 428
  107.051 2 14
  107.0744 2.3 16
  117.0586 1.8 13
  119.0646 6.4 46
  120.0458 23.6 171
  121.0774 58.9 427
  122.0608 15.9 115
  132.0455 57.8 419
  133.0286 1.5 10
  134.0478 12.4 89
  134.0965 5.5 39
  147.0558 137.8 999
  148.0425 1.8 13
  149.0715 19.7 142
  149.1067 2.6 18
  150.0555 30 217
  159.0924 1.9 13
  160.0508 3.8 27
  165.0653 8.1 58
  175.0503 121.3 879
  178.0611 3.8 27
  178.0851 3.7 26
  185.0715 3 21
  193.0607 68.5 496
  203.0814 4.8 34
  206.0931 1.9 13
  221.0911 21.8 158
//