MassBank Record: MSBNK-BAFG-CSL2311109198
ACCESSION: MSBNK-BAFG-CSL2311109198
RECORD_TITLE: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine; LC-ESI-QTOF; MS2; 20 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$NAME: N,N-bis(ethoxycarbonyl)-4-methyl-1,3-phenylenediamine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C13H18N2O4
CH$EXACT_MASS: 266.1267
CH$SMILES: CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCC
CH$IUPAC: InChI=1S/C13H18N2O4/c1-4-18-12(16)14-10-7-6-9(3)11(8-10)15-13(17)19-5-2/h6-8H,4-5H2,1-3H3,(H,14,16)(H,15,17)
CH$LINK: CAS
7450-62-6
CH$LINK: INCHIKEY
PHYURWGMBQTCSY-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 10.056 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1339
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: splash10-00dl-0960000000-6aa89091656d5fde10bb
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
106.0668 8.6 16
121.0766 9.7 18
147.0562 30.2 58
149.0711 17.2 33
150.0566 7.5 14
165.0648 10.1 19
175.0504 217.4 424
178.0852 8.3 16
193.0604 469.4 915
203.0819 24.6 47
221.0914 512.2 999
239.1016 31.5 61
267.1337 30.4 59
//
system version 2.2.8-SNAPSHOT