MassBank Record: PS045702

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(-)-3,3',4',5,7-Pentahydroxyflavan, EpCt_mi, (-)-Epicatechin; LC-ESI-QQ; MS2

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

ACCESSION: PS045702
RECORD_TITLE: (-)-3,3',4',5,7-Pentahydroxyflavan, EpCt_mi, (-)-Epicatechin; 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 , 059-06751.
COMMENT: PRIMe compound in-house ID T0004
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$NAME: (-)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: EpCt_mi
CH$NAME: (-)-Epicatechin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanol CLASS3 Epicatechin
CH$FORMULA: C15H14O6
CH$EXACT_MASS: 290.271
CH$SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
CH$LINK: CAS 490-46-0
CH$LINK: KEGG C09727
CH$LINK: PUBCHEM CID:72276
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-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 291.28

PK$SPLASH: splash10-000i-0910000000-6fe754321fe62b828f28
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  122.0 6235.0 58
  123.0 40736.0 377
  138.0 18566.0 172
  139.0 107817.0 999
  147.0 4168.0 39
  165.0 14425.0 134
  290.0 8397.0 78
  291.0 22530.0 209
//