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MassBank Record: MSBNK-RIKEN_ReSpect-PS079102

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: MSBNK-RIKEN_ReSpect-PS079102
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.21

PK$SPLASH: splash10-0a4i-7690000000-dc1a891c240233f36c64
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  54.0 12647.0 214
  55.0 54173.0 916
  103.0 3520.0 60
  121.0 4389.0 74
  131.0 2850.0 48
  145.0 5935.0 100
  149.0 5482.0 93
  177.0 18952.0 320
  181.0 2226.0 38
  191.0 10732.0 181
  208.0 19888.0 336
  209.0 59091.0 999
//

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