ACCESSION: MSBNK-RIKEN_ReSpect-PS001103
RECORD_TITLE: Ferulic acid, 4-Hydroxy-3-methoxycinnamic acid, trans-ferulate, 3-Methoxy-4-hydroxy-trans-cinnamate; 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 Kanto/ACROS ORGANICS, 15636.
COMMENT: PRIMe compound in-house ID 11
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$NAME: Ferulic acid
CH$NAME: 4-Hydroxy-3-methoxycinnamic acid
CH$NAME: trans-ferulate
CH$NAME: 3-Methoxy-4-hydroxy-trans-cinnamate
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Ferulic acid
CH$FORMULA: C₁₀H₁₀O₄
CH$EXACT_MASS: 194.186
CH$SMILES: COC1=C(C=CC(=C1)C=CC(=O)O)O
CH$IUPAC: InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)
CH$LINK: CAS 1135-24-6
CH$LINK: KEGG C01494
CH$LINK: PUBCHEM CID:445858
CH$LINK: INCHIKEY KSEBMYQBYZTDHS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5040673

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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 195.2

PK$SPLASH: splash10-00kb-0900000000-210c1bcd546ecc65c911
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  88.0 1449.0 36
  89.0 8026.0 200
  116.0 3093.0 77
  117.0 40027.0 999
  133.0 2282.0 57
  134.0 2350.0 59
  144.0 5070.0 127
  145.0 27923.0 697
  148.0 3068.0 77
  149.0 18958.0 473
  174.0 1981.0 49
  176.0 3497.0 87
  177.0 13019.0 325
  178.0 1361.0 34
  194.0 1705.0 43
//