ACCESSION: MSBNK-RIKEN_ReSpect-PS000607
RECORD_TITLE: Ferulaldehyde, 4-Hydroxy-3-methoxycinnamaldehyde, Coniferaldehyde, Coniferyl 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 Aldrich, 382051.
COMMENT: PRIMe compound in-house ID 6
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$NAME: Ferulaldehyde
CH$NAME: 4-Hydroxy-3-methoxycinnamaldehyde
CH$NAME: Coniferaldehyde
CH$NAME: Coniferyl aldehyde
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Coniferyl aldehyde
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=C(C=CC(=C1)C=CC=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
CH$LINK: CAS 458-36-6
CH$LINK: KEGG C02666
CH$LINK: PUBCHEM CID:5280536
CH$LINK: INCHIKEY DKZBBWMURDFHNE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8075047

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 177.14

PK$SPLASH: splash10-004i-0900000000-5e032cfe5fcb6df1e079
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
176.0 7803.0 51
177.0 152089.0 999
//