ACCESSION: MSBNK-BAFG-CSL23111010403
RECORD_TITLE: Dimethyl (p-methoxybenzylidene)malonate; 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$NAME: Dimethyl (p-methoxybenzylidene)malonate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₃H₁₄O₅
CH$EXACT_MASS: 250.0841
CH$SMILES: COC1=CC=C(C=C1)C=C(C(=O)OC)C(=O)OC
CH$IUPAC: InChI=1S/C13H14O5/c1-16-10-6-4-9(5-7-10)8-11(12(14)17-2)13(15)18-3/h4-8H,1-3H3
CH$LINK: CAS 7443-25-6
CH$LINK: INCHIKEY JMFYZMAVUHNCPW-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 10.987 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 251.0914
MS$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$SPLASH: splash10-0udi-0910000000-a08cc5ecda7ddfe61cd3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.0491 0.8 53
  151.0757 15 999
  161.0588 1.7 113
  192.0777 2.1 139
  207.101 3.4 226
//