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MassBank Record: PS114307

trans-4-Hydroxycinnamic acid, p-Coumaric acid; LC-ESI-QQ; MS2

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

ACCESSION: PS114307
RECORD_TITLE: trans-4-Hydroxycinnamic acid, p-Coumaric 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 SIGMA, C9008.
COMMENT: PRIMe compound in-house ID V0048
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$NAME: trans-4-Hydroxycinnamic acid
CH$NAME: p-Coumaric acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 p-Coumaric acid
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.16
CH$SMILES: C1=CC(=CC=C1C=CC(=O)O)O
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)
CH$LINK: CAS 501-98-4
CH$LINK: KEGG C00811
CH$LINK: PUBCHEM CID:637542
CH$LINK: INCHIKEY NGSWKAQJJWESNS-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 163.13

PK$SPLASH: splash10-03di-0900000000-118b03c2cbad1e08abde
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  119.0 23583.0 92
  162.0 38784.0 152
  163.0 255514.0 999
//

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