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MassBank Record: PS079107

Sinapinaldehyde, Sinapaldehyde, trans-3,5-Dimethoxy-alpha-hydroxy-cinnamaldehyde, 3-4-Hydroxy-3,5-dimethoxyphenylprop-2-enal, trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde, Sinapyl aldehyde, 4-Hydroxy-3,5-dimethoxycinnamaldehyde, Sinapoyl aldehyde; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS079107
RECORD_TITLE: Sinapinaldehyde, Sinapaldehyde, trans-3,5-Dimethoxy-alpha-hydroxy-cinnamaldehyde, 3-4-Hydroxy-3,5-dimethoxyphenylprop-2-enal, trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde, Sinapyl aldehyde, 4-Hydroxy-3,5-dimethoxycinnamaldehyde, Sinapoyl aldehyde; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 044-25681 .
COMMENT: PRIMe compound in-house ID S0221
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Sinapinaldehyde
CH$NAME: Sinapaldehyde
CH$NAME: trans-3,5-Dimethoxy-alpha-hydroxy-cinnamaldehyde
CH$NAME: 3-4-Hydroxy-3,5-dimethoxyphenylprop-2-enal
CH$NAME: trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde
CH$NAME: Sinapyl aldehyde
CH$NAME: 4-Hydroxy-3,5-dimethoxycinnamaldehyde
CH$NAME: Sinapoyl aldehyde
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Syringaldehyde
CH$FORMULA: C11H12O4
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC=O
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
CH$LINK: CAS 4206-58-0
CH$LINK: KEGG C05610
CH$LINK: PUBCHEM CID:5280802
CH$LINK: INCHIKEY CDICDSOGTRCHMG-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 207.18

PK$SPLASH: splash10-0a4i-0090000000-c98ccb0adc19cd7421e1
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  207.0 179579.0 999
//

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