MassBank Record: MSBNK-RIKEN_ReSpect-PS045905
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
//