ACCESSION: MSBNK-BAFG-CSL2311109640
RECORD_TITLE: N,N`-bis(2-methoxyethoxycarbonyl)-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$NAME: N,N`-bis(2-methoxyethoxycarbonyl)-4-methyl-1,3-phenylenediamine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0691-6950000000-a21e1217707e775fd14e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  45.0462 2.5 62
  59.0584 33.6 837
  77.0435 1.2 29
  77.0655 11.8 293
  92.0542 2 49
  104.0509 2.2 54
  106.0666 1.6 39
  120.0457 3.2 79
  121.078 1.8 44
  132.0456 8.2 204
  134.0446 0.6 14
  147.0559 19.4 483
  149.0698 3.1 77
  160.0568 1.4 34
  175.0505 23 572
  175.086 0.4 9
  176.069 0.9 22
  191.0869 0.7 17
  193.0601 7.4 184
  193.0964 2.4 59
  219.0763 40.1 999
  237.0896 2.8 69
  251.1013 2 49
  263.1154 0.7 17
  295.1279 4.6 114
//