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MassBank Record: PS103902

Ferulic acid, 4-Hydroxy-3-methoxycinnamic acid, trans-ferulate, 3-Methoxy-4-hydroxy-trans-cinnamate; LC-ESI-QQ; MS2

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

ACCESSION: PS103902
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 Fluka, 46278.
COMMENT: PRIMe compound in-house ID N0097
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

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 195.19

PK$SPLASH: splash10-004i-0900000000-dfa53cf54ff9e875968e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  145.0 44194.0 366
  176.0 22997.0 191
  177.0 120538.0 999
  193.0 4532.0 38
  194.0 9263.0 77
  195.0 7874.0 65
//

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