ACCESSION: MSBNK-RIKEN_ReSpect-PS084802
RECORD_TITLE: 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside, Gosp-8-Glc, gossypetin-8-glucoside, 3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone, Gossypin; 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, 1178.
COMMENT: PRIMe compound in-house ID S0290
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$NAME: 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside
CH$NAME: Gosp-8-Glc
CH$NAME: gossypetin-8-glucoside
CH$NAME: 3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone
CH$NAME: Gossypin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Gossypetin glycoside
CH$FORMULA: C₂₁H₂₀O₁₃
CH$EXACT_MASS: 480.378
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2
CH$LINK: CAS 652-78-8
CH$LINK: KEGG C10051
CH$LINK: PUBCHEM CID:5281621
CH$LINK: INCHIKEY SJRXVLUZMMDCNG-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 481.39

PK$SPLASH: splash10-001i-0000900000-3a6e29592629e1703b9b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  319.0 5703.0 77
  479.0 6504.0 88
  480.0 13349.0 180
  481.0 73959.0 999
  482.0 15513.0 210
//