ACCESSION: MSBNK-BAFG-CSL23111027706
RECORD_TITLE: 4-Methoxycinnamaldehyde; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0frf-9000000000-ec942a160c7cfa74083e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  37.007 0.7 68
  38.0154 0.5 48
  39.023 4.3 421
  40.0276 0.5 48
  50.0153 1.8 176
  51.0236 3.6 352
  52.0284 0.6 58
  61.0072 0.5 48
  62.0155 0.8 78
  63.023 2.5 244
  64.028 0.6 58
  65.0387 10.2 999
  66.0433 1.4 137
  74.0154 0.6 58
  75.0206 0.6 58
  76.0314 1.2 117
  77.0401 2.8 274
  78.0453 1.2 117
  89.04 1.7 166
  90.0417 0.8 78
  91.055 9.3 910
  92.0586 2.5 244
  102.0472 1.5 146
//