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MassBank Record: PS076308

3-Coumaric Acid, m-Coumaric Acid, m-Hydroxycinnamic acid, 3-Hydroxycinnamic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS076308
RECORD_TITLE: 3-Coumaric Acid, m-Coumaric Acid, m-Hydroxycinnamic acid, 3-Hydroxycinnamic 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 W chamical, 328-36241 .
COMMENT: PRIMe compound in-house ID S0170
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$NAME: 3-Coumaric Acid
CH$NAME: m-Coumaric Acid
CH$NAME: m-Hydroxycinnamic acid
CH$NAME: 3-Hydroxycinnamic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Cinnamic acid
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.16
CH$SMILES: C1=CC(=CC(=C1)O)C=CC(=O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)
CH$LINK: CAS 588-30-7
CH$LINK: KEGG C12621
CH$LINK: PUBCHEM CID:637541
CH$LINK: INCHIKEY KKSDGJDHHZEWEP-UHFFFAOYSA-N

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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 163.1

PK$SPLASH: splash10-014i-0900000000-581e11bc4ced1ca7adae
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  118.0 12165.0 99
  119.0 122914.0 999
  162.0 4804.0 39
  163.0 28489.0 232
//

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