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MassBank Record: PS108802

4-Hydroxy-3,5-dimethoxy-cinnamic acid, SA, Sinapate, Sinapic acid, Sin, 3,5-dimethoxy-4-hydroxycinnamic acid, Sinapinic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS108802
RECORD_TITLE: 4-Hydroxy-3,5-dimethoxy-cinnamic acid, SA, Sinapate, Sinapic acid, Sin, 3,5-dimethoxy-4-hydroxycinnamic acid, Sinapinic acid; 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 Nakabayashi_Chiba_Univ, -.
COMMENT: PRIMe compound in-house ID R0005
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$NAME: 4-Hydroxy-3,5-dimethoxy-cinnamic acid
CH$NAME: SA
CH$NAME: Sinapate
CH$NAME: Sinapic acid
CH$NAME: Sin
CH$NAME: 3,5-dimethoxy-4-hydroxycinnamic acid
CH$NAME: Sinapinic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Sinapic acid
CH$FORMULA: C11H12O5
CH$EXACT_MASS: 224.212
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)O
CH$IUPAC: InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)
CH$LINK: CAS 530-59-6
CH$LINK: KEGG C00482
CH$LINK: PUBCHEM CID:637775
CH$LINK: INCHIKEY PCMORTLOPMLEFB-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 225.24

PK$SPLASH: splash10-0a4i-0290000000-7733e9eab0bdc885dce8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  119.0 5621.0 64
  147.0 3671.0 42
  174.0 6485.0 74
  175.0 21272.0 243
  192.0 3735.0 43
  206.0 23501.0 269
  207.0 87407.0 999
  208.0 3143.0 36
  225.0 10943.0 125
//

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