ACCESSION: MSBNK-BAFG-CSL23111027701
RECORD_TITLE: 4-Methoxycinnamaldehyde; 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$NAME: 4-Methoxycinnamaldehyde
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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 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$SPLASH: splash10-052b-2900000000-8140684a8b5c5398719d
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0183 29.7 436
  56.0217 1.2 17
  77.0396 3.4 50
  79.0544 4 58
  91.0542 5.9 86
  102.0471 2.9 42
  103.0554 5.2 76
  104.0591 0.7 10
  105.0347 2.7 39
  105.0718 12.8 188
  106.0739 1.2 17
  107.0494 5 73
  115.0554 3.1 45
  119.0502 1.3 19
  120.0593 3.4 50
  121.0661 8.6 126
  130.0435 4.4 64
  131.0499 1.7 25
  132.0576 1.1 16
  133.0684 2.5 36
  134.0735 2.7 39
  135.0824 10 147
  145.067 67.9 999
  146.0694 11 161
  147.0494 0.9 13
  148.05 1.5 22
  163.0777 29 426
  164.082 6.9 101
//