ACCESSION: MSBNK-BAFG-CSL2311109643
RECORD_TITLE: N,N`-bis(2-methoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 50 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$NAME: N,N`-bis(2-methoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₂₂N₂O₆
CH$EXACT_MASS: 326.1478
CH$SMILES: CC1=C(C=C(C=C1)NC(=O)OCCOC)NC(=O)OCCOC
CH$IUPAC: InChI=1S/C15H22N2O6/c1-11-4-5-12(16-14(18)22-8-6-20-2)10-13(11)17-15(19)23-9-7-21-3/h4-5,10H,6-9H2,1-3H3,(H,16,18)(H,17,19)
CH$LINK: CAS 145098-57-3
CH$LINK: INCHIKEY KRAWNIRAZIFPLS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 8.323 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 327.1551
MS$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$SPLASH: splash10-0a6s-5900000000-a46c9e2f6413b7d8ca1b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.0295 0.5 11
  45.0452 3.6 79
  59.0584 45.1 999
  77.0437 1.9 42
  77.0651 4.7 104
  78.0412 0.5 11
  79.0602 0.5 11
  92.052 3.8 84
  94.0686 0.8 17
  98.9869 0.7 15
  104.0509 5.1 112
  106.0658 3.3 73
  107.0748 0.5 11
  119.0618 0.9 19
  120.0449 7.6 168
  121.0754 2.8 62
  132.0449 15.9 352
  134.0487 1.4 31
  147.0557 38.9 861
  149.0718 3.6 79
  160.0279 0.6 13
  160.0584 2 44
  175.0499 20.4 451
  175.083 0.6 13
  176.0711 1.2 26
  191.0872 0.7 15
  193.064 0.9 19
  193.0961 2 44
  219.0758 9.6 212
//