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MassBank Record: PS044602

trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)propenoic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS044602
RECORD_TITLE: trans-Caffeate, 3,4-Dihydroxybenzeneacrylic acid, Caffeic acid, 3,4-Dihydroxycinnamic acid, 3-(3,4-Dihydroxyphenyl)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 EXTRASYNTHESE S.A, 6018.
COMMENT: PRIMe compound in-house ID H0054
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$NAME: trans-Caffeate
CH$NAME: 3,4-Dihydroxybenzeneacrylic acid
CH$NAME: Caffeic acid
CH$NAME: 3,4-Dihydroxycinnamic acid
CH$NAME: 3-(3,4-Dihydroxyphenyl)propenoic acid
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Phenylpropanoid monomer CLASS3 Caffeic acid
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.159
CH$SMILES: C1=CC(=C(C=C1C=CC(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)
CH$LINK: CAS 501-16-6
CH$LINK: KEGG C01197
CH$LINK: PUBCHEM CID:689043
CH$LINK: INCHIKEY QAIPRVGONGVQAS-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 181.15

PK$SPLASH: splash10-03di-0900000000-282a72f3c5e003346fa7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  117.0 3736.0 31
  135.0 8918.0 73
  145.0 6830.0 56
  162.0 22705.0 186
  163.0 121871.0 999
  180.0 4814.0 39
//

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