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MassBank Record: PS120701

Epicatechin-(4.beta.--8)epicatechin-(4.beta.--8)epicatechin, Proanthocyanidin C1, Procyanidin C1, Procyanidol C1; LC-ESI-QQ; MS2

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

ACCESSION: PS120701
RECORD_TITLE: Epicatechin-(4.beta.--8)epicatechin-(4.beta.--8)epicatechin, Proanthocyanidin C1, Procyanidin C1, Procyanidol C1; 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 Gifted from Prof. T. Ohta (Kanazawa University) , -.
COMMENT: PRIMe compound in-house ID V0081
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$NAME: Epicatechin-(4.beta.--8)epicatechin-(4.beta.--8)epicatechin
CH$NAME: Proanthocyanidin C1
CH$NAME: Procyanidin C1
CH$NAME: Procyanidol C1
CH$COMPOUND_CLASS: CLASS1 Tannin CLASS2 Proanthocyanidin
CH$FORMULA: C45H38O18
CH$EXACT_MASS: 866.781
CH$SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
CH$IUPAC: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
CH$LINK: CAS 37064-30-5
CH$LINK: PUBCHEM CID:169853
CH$LINK: INCHIKEY MOJZMWJRUKIQGL-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 865.75

PK$SPLASH: splash10-014i-0000000090-9799efc5515e5ba7f790
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  864.0 23098.0 380
  865.0 40708.0 669
  866.0 60772.0 999
  867.0 10703.0 176
//

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