ACCESSION: MSBNK-RIKEN_ReSpect-PS045502
RECORD_TITLE: Cianidanol; 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 Nacalai-T, 02567-24.
COMMENT: PRIMe compound in-house ID T0002
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$NAME: Cianidanol
CH$NAME: trans-3,3',4',5,7-Pentahydroxyflavane
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol
CH$NAME: (+)-Catechin hydrate
CH$NAME: Cyanidanol
CH$NAME: Catechinic acid
CH$NAME: catechol
CH$NAME: 3,3',4',5,7-Flavanpentol
CH$NAME: (2R,3S)-(+)-Catechin
CH$NAME: Ct
CH$NAME: Catechuic Acid
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanol CLASS3 Catechin
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.271
CH$SMILES: C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$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/t13-,15+/m0/s1
CH$LINK: CAS 154-23-4
CH$LINK: KEGG C06562
CH$LINK: PUBCHEM CID:9064
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-DZGCQCFKSA-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 291.27

PK$SPLASH: splash10-000i-0910000000-09a51964d03d88634877
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  122.0 4911.0 55
  123.0 27801.0 310
  138.0 13212.0 147
  139.0 89485.0 999
  147.0 4561.0 51
  164.0 4580.0 51
  165.0 21549.0 241
  290.0 6994.0 78
  291.0 17791.0 199
//