ACCESSION: MSBNK-BAFG-CSL2311109614
RECORD_TITLE: N,N`-bis(2-ethoxyethoxycarbonyl)-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$NAME: N,N`-bis(2-ethoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₇H₂₆N₂O₆
CH$EXACT_MASS: 354.1791
CH$SMILES: CCOCCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCOCC
CH$IUPAC: InChI=1S/C17H26N2O6/c1-4-22-8-10-24-16(20)18-14-7-6-13(3)15(12-14)19-17(21)25-11-9-23-5-2/h6-7,12H,4-5,8-11H2,1-3H3,(H,18,20)(H,19,21)
CH$LINK: CAS 54767-76-9
CH$LINK: INCHIKEY XCEPDLGXLQKFCO-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 9.91 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 355.1864
MS$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$SPLASH: splash10-0002-5900000000-f848e78e6cb8350d0c20
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  43.0297 0.4 13
  45.047 25.8 867
  73.0708 13.6 457
  77.044 3.2 107
  78.0392 0.7 23
  91.0801 1.4 47
  92.0526 5.8 195
  94.0705 1.3 43
  104.0513 6.7 225
  106.0684 3.1 104
  107.0731 0.4 13
  117.0578 0.4 13
  119.0616 1.2 40
  120.0449 7.3 245
  121.077 2.9 97
  132.0454 13.4 450
  134.0504 0.8 26
  147.0555 29.7 999
  147.0842 0.5 16
  148.0374 0.6 20
  149.0713 1.9 63
  155.057 0.4 13
  160.0474 0.5 16
  160.0617 1.4 47
  175.0498 10.6 356
  191.0836 0.6 20
  193.0978 1.5 50
  219.0747 4.4 148
//