MassBank Record: PS045608

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ent-Epicatechin, Epicatechol, (+)-3,3',4',5,7-Pentahydroxyflavan, (+)-Epicatechin, EpCt-pl; LC-ESI-QQ; MS2

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

ACCESSION: PS045608
RECORD_TITLE: ent-Epicatechin, Epicatechol, (+)-3,3',4',5,7-Pentahydroxyflavan, (+)-Epicatechin, EpCt-pl; 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID T0003
COMMENT: Source compound SIGMA, E4018(net-.(-),Catalog->(+)).
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: EpCt-pl
CH$NAME: ent-Epicatechin
CH$NAME: Epicatechol
CH$NAME: (+)-3,3',4',5,7-Pentahydroxyflavan
CH$NAME: (+)-Epicatechin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanol CLASS3 Epicatechin
CH$FORMULA: C15H14O6
CH$EXACT_MASS: 290.27100000000001500666257925331592559814453125
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$LINK: CAS 35323-91-2
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UHFFFAOYSA-N
CH$LINK: KEGG C09728
CH$LINK: PUBCHEM CID:182232

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 289.27

PK$SPLASH: splash10-000i-0090000000-d7af853eaee0d183ae89
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  203.0 8055.0 90
  205.0 5344.0 59
  245.0 17474.0 194
  288.0 31990.0 356
  289.0 89849.0 999
  290.0 4784.0 53
//