ACCESSION: MSBNK-BAFG-CSL23111027702
RECORD_TITLE: 4-Methoxycinnamaldehyde; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0pdm-5900000000-6e37d5057c2ca29aed38
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  55.0186 14.9 913
  56.0228 0.6 36
  65.0391 0.7 42
  77.0392 11.3 692
  78.0442 1.6 98
  79.0545 8.2 502
  80.0582 1 61
  89.0416 0.4 24
  90.0482 0.5 30
  91.0548 15.9 974
  92.0622 3.5 214
  94.0434 0.5 30
  95.0497 0.6 36
  102.0472 8.8 539
  103.0555 13.5 827
  104.0623 1.8 110
  105.036 1.3 79
  105.0471 0.8 49
  105.0705 8.6 527
  106.0433 0.4 24
  106.0751 1.3 79
  107.0504 1.3 79
  115.056 3.8 232
  116.0615 0.7 42
  118.0452 0.7 42
  119.0496 3.9 239
  120.0579 6.5 398
  121.0649 3.8 232
  130.0425 10.2 625
  131.0487 4.1 251
  132.056 1.2 73
  133.0666 2.2 134
  134.0746 2.8 171
  135.0801 1.8 110
  145.0666 16.3 999
  146.0717 4.1 251
  147.0444 2.1 128
  148.052 1.2 73
//