ACCESSION: MSBNK-RIKEN_ReSpect-PS040604
RECORD_TITLE: Myricetin, Cannabiscetin, Myrc, Myricitin, 3,3',4,4',5',7-hexahydro-2-phenyl-4H-chromen-4-one, ,3',4,4',5',7-hexahydro-2-phenyl-4H-chromen-4-one, Delphidenolon, 3,3',4',5,5',7-hexahydroxyflavone, Myricetol; 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 EXTRASYNTHESE S.A, 1127 S.
COMMENT: PRIMe compound in-house ID H0014
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$NAME: Myricetin
CH$NAME: Cannabiscetin
CH$NAME: Myrc
CH$NAME: Myricitin
CH$NAME: 3,3',4,4',5',7-hexahydro-2-phenyl-4H-chromen-4-one
CH$NAME: ,3',4,4',5',7-hexahydro-2-phenyl-4H-chromen-4-one
CH$NAME: Delphidenolon
CH$NAME: 3,3',4',5,5',7-hexahydroxyflavone
CH$NAME: Myricetol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Myricetin
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.237
CH$SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: CAS 529-44-2
CH$LINK: KEGG C10107
CH$LINK: PUBCHEM CID:5281672
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 319.25

PK$SPLASH: splash10-014i-0429000000-7852b25e13372cfe192d
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  111.0 3047.0 66
  137.0 2203.0 48
  152.0 3814.0 83
  153.0 21166.0 459
  164.0 2900.0 63
  165.0 5322.0 115
  179.0 1442.0 31
  217.0 1854.0 40
  244.0 3479.0 76
  245.0 7464.0 162
  273.0 5870.0 127
  317.0 4722.0 102
  318.0 24483.0 531
  319.0 46032.0 999
  320.0 4873.0 106
//