ACCESSION: MSBNK-RIKEN_ReSpect-PS075903
RECORD_TITLE: 3-(2-Methoxyphenyl)acrylic Acid, 2-Methoxycinnamic acid, Methyl-o-coumaric Acid, 3-(2-Methoxyphenyl)propenoic Acid; 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 WAKO/Avocado , 575-92611/A15173 .
COMMENT: PRIMe compound in-house ID S0166
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$NAME: 3-(2-Methoxyphenyl)acrylic Acid
CH$NAME: 2-Methoxycinnamic acid
CH$NAME: Methyl-o-coumaric Acid
CH$NAME: 3-(2-Methoxyphenyl)propenoic Acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C₁₀H₁₀O₃
CH$EXACT_MASS: 178.187
CH$SMILES: COC1=CC=CC=C1C=CC(=O)O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)
CH$LINK: CAS 1011-54-7
CH$LINK: PUBCHEM CID:734154
CH$LINK: INCHIKEY FEGVSPGUHMGGBO-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.17

PK$SPLASH: splash10-0bt9-0900000000-c334fe3bb5ad0100ff69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0 2703.0 64
  79.0 5005.0 119
  102.0 2007.0 48
  103.0 6819.0 161
  104.0 11204.0 265
  105.0 42184.0 999
  107.0 3372.0 80
  118.0 13304.0 315
  146.0 7828.0 185
  159.0 1449.0 34
  160.0 5060.0 120
  161.0 16181.0 383
//