ACCESSION: MSBNK-RIKEN_ReSpect-PS040908
RECORD_TITLE: Meletin, Quercitin, Quertine, Quercetol, Quercetin, Kvercetin, Quer, Flavin meletin, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one, 3,3',4',5,7-pentahydroxyflavone, Quercetine, Xanthaurine, Sophoretin, 3',4',5,7-Tetrahydroxyflavan-3-ol; 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, 1135 S.
COMMENT: PRIMe compound in-house ID H0017
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$NAME: Meletin
CH$NAME: Quercitin
CH$NAME: Quertine
CH$NAME: Quercetol
CH$NAME: Quercetin
CH$NAME: Kvercetin
CH$NAME: Quer
CH$NAME: Flavin meletin
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,7-pentahydroxyflavone
CH$NAME: Quercetine
CH$NAME: Xanthaurine
CH$NAME: Sophoretin
CH$NAME: 3',4',5,7-Tetrahydroxyflavan-3-ol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.238
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS 117-39-5
CH$LINK: KEGG C00389
CH$LINK: PUBCHEM CID:5280343
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 301.24

PK$SPLASH: splash10-0udi-0009000000-f5a0d3af7e6666ce0444
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  300.0 13405.0 152
  301.0 88133.0 999
  302.0 5478.0 62
//