ACCESSION: MSBNK-RIKEN_ReSpect-PS045905
RECORD_TITLE: Procyanidin B1, cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane), (-)-Epicatechin-(4-beta-8)-(+)-catechin; 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 , N110.
COMMENT: PRIMe compound in-house ID T0006
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$NAME: Procyanidin B1
CH$NAME: cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)
CH$NAME: (-)-Epicatechin-(4-beta-8)-(+)-catechin
CH$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$LINK: CAS 20315-25-7
CH$LINK: PUBCHEM CID:11250133
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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 579.46

PK$SPLASH: splash10-004i-0920000000-2a9638225ee86cfab97a
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  122.0 1772.0 40
  123.0 9129.0 205
  126.0 8459.0 190
  127.0 44555.0 999
  135.0 1805.0 40
  138.0 4659.0 104
  139.0 7014.0 157
  151.0 2400.0 54
  162.0 5621.0 126
  163.0 13359.0 300
  243.0 1623.0 36
  246.0 1608.0 36
  247.0 2940.0 66
  259.0 1505.0 34
  270.0 1449.0 32
  271.0 3490.0 78
  273.0 1448.0 32
  275.0 3023.0 68
  283.0 2262.0 51
  286.0 1406.0 32
  287.0 3149.0 71
  301.0 2249.0 50
//