ACCESSION: MSBNK-BAFG-CSL2311109191
RECORD_TITLE: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-004i-9000000000-3ae46877e3072f34df51
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.0465 0.5 29
  52.0358 2.6 151
  54.0403 0.4 23
  54.0471 0.5 29
  65.0448 3.1 181
  66.0539 0.7 40
  67.0479 0.7 40
  67.0584 0.7 40
  74.0226 1.5 87
  75.018 0.6 35
  75.0308 1 58
  76.0245 1 58
  76.0369 0.5 29
  77.0441 17.1 999
  78.0392 2.6 151
  78.0505 1 58
  79.0435 0.6 35
  79.0572 0.7 40
  80.0536 5.4 315
  81.0567 0.4 23
  89.0439 1.4 81
  90.04 0.4 23
  91.0457 0.7 40
  92.0524 0.7 40
  93.0611 0.9 52
  94.0692 0.6 35
  104.0484 0.6 35
  105.0479 2.1 122
  106.0677 0.5 29
//
