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MassBank Record: MSBNK-RIKEN_ReSpect-PS045504

Cianidanol; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS045504
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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 291.27

PK$SPLASH: splash10-0079-0900000000-daeca71ca0cdbbc9321a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0 1931.0 35
  119.0 2321.0 42
  122.0 14069.0 256
  123.0 33567.0 610
  138.0 10791.0 196
  139.0 54928.0 999
  142.0 1688.0 31
  146.0 4012.0 73
  147.0 12972.0 236
//

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