ACCESSION: MSBNK-BAFG-CSL2311109609
RECORD_TITLE: N,N`-bis(2-ethoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-002b-9000000000-23a0bfadf7ba7fbd50f3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  43.0325 0.8 63
  45.0459 12.5 999
  65.0454 1.4 111
  73.0703 1.7 135
  77.0437 7.2 575
  78.0391 1.2 95
  92.0532 1.2 95
  104.0506 0.6 47
  106.0657 0.5 39
//