ACCESSION: MSBNK-BAFG-CSL23111027708
RECORD_TITLE: 4-Methoxycinnamaldehyde; LC-ESI-QTOF; MS2; 90 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$NAME: 4-Methoxycinnamaldehyde
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₀H₁₀O₂
CH$EXACT_MASS: 162.0681
CH$SMILES: COC1=CC=C(C=C1)C=CC=O
CH$IUPAC: InChI=1S/C10H10O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8H,1H3
CH$LINK: CAS 24680-50-0
CH$LINK: INCHIKEY AXCXHFKZHDEKTP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9.471 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 163.0754
MS$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$SPLASH: splash10-0gw0-9000000000-ced14856f556a0d934f3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  37.0076 1.1 215
  38.0158 1.4 274
  39.0232 5.1 999
  40.0271 0.5 97
  49.0075 0.5 97
  50.0148 3.5 685
  51.0231 3.7 724
  52.0305 0.6 117
  61.0065 0.6 117
  62.0152 2 391
  63.023 3 587
  65.0386 2.9 568
  74.0166 0.6 117
  75.0221 0.5 97
  76.0315 0.5 97
  89.0388 0.7 137
  91.0541 1 195
//