ACCESSION: MSBNK-RIKEN_ReSpect-PS000602
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 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 179.17

PK$SPLASH: splash10-004j-1900000000-20a084458c01a8722673
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  54.0 7243.0 99
  55.0 36082.0 493
  91.0 3176.0 43
  105.0 8764.0 120
  118.0 3116.0 43
  119.0 16311.0 223
  132.0 2287.0 31
  133.0 5157.0 70
  146.0 10375.0 142
  147.0 45286.0 619
  161.0 26514.0 362
  178.0 22186.0 303
  179.0 73097.0 999
//