ACCESSION: MSBNK-RIKEN_ReSpect-PS010002
RECORD_TITLE: 4-Hydroxy-3,5-dimethoxycinnamyl alcohol, Sinapyl alcohol; 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 Aldrich, 404586.
COMMENT: PRIMe compound in-house ID 100
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$NAME: 4-Hydroxy-3,5-dimethoxycinnamyl alcohol
CH$NAME: Sinapyl alcohol
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Sinapyl alcohol
CH$FORMULA: C₁₁H₁₄O₄
CH$EXACT_MASS: 210.229
CH$SMILES: COC1=CC(=CC(=C1O)OC)C=CCO
CH$IUPAC: InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3
CH$LINK: CAS 537-33-7
CH$LINK: KEGG C02325
CH$LINK: PUBCHEM CID:5280507
CH$LINK: INCHIKEY LZFOPEXOUVTGJS-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 211.26

PK$SPLASH: splash10-0uxr-0900000000-05752e083b0f90594311
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
150.0 66738.0 999
167.0 41498.0 621
//