ACCESSION: MSBNK-RIKEN_ReSpect-PS045802
RECORD_TITLE: 4,8'-Bi((+)-epicatechin)), (-)-Epicatechin-(4-beta-8)-(-)-epicatechin, cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane), Procyanidin B2; 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 AF , N210.
COMMENT: PRIMe compound in-house ID T0005
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$NAME: 4,8'-Bi((+)-epicatechin))
CH$NAME: (-)-Epicatechin-(4-beta-8)-(-)-epicatechin
CH$NAME: cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: Procyanidin B2
CH$COMPOUND_CLASS: CLASS1 Tannin CLASS2 Proanthocyanidin
CH$FORMULA: C₃₀H₂₆O₁₂
CH$EXACT_MASS: 578.526
CH$SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
CH$IUPAC: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2
CH$LINK: CAS 29106-49-8
CH$LINK: PUBCHEM CID:122738
CH$LINK: INCHIKEY XFZJEEAOWLFHDH-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 579.47

PK$SPLASH: splash10-004i-0030290000-89b6311195fe6e7b42d6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  123.0 1716.0 31
  127.0 2831.0 52
  271.0 2641.0 48
  289.0 13196.0 241
  290.0 6047.0 111
  291.0 17290.0 316
  409.0 4309.0 79
  426.0 2297.0 42
  427.0 14590.0 267
  428.0 7318.0 134
  578.0 17439.0 319
  579.0 54605.0 999
  580.0 20795.0 380
  581.0 4891.0 89
//