ACCESSION: MSBNK-BAFG-CSL2311109641
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$SPLASH: splash10-05r1-5940000000-71e194de4c09af4971c4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.0461 2.8 65
  59.0588 41.7 973
  77.0475 0.7 16
  77.0657 9.7 226
  92.0518 0.9 21
  98.9854 0.8 18
  104.0523 1.2 28
  106.0678 1.3 30
  120.0458 2.5 58
  121.0782 2.2 51
  131.0572 0.6 14
  132.0455 7.1 165
  134.0519 0.7 16
  147.0558 25.8 602
  149.0711 3.7 86
  160.0526 1.4 32
  175.0507 35.5 828
  176.0703 1.7 39
  191.0813 1.5 35
  193.0628 4.8 112
  193.0978 5.1 119
  219.0763 42.8 999
  237.0893 2.1 49
  263.0956 0.4 9
//