ACCESSION: MSBNK-RIKEN_ReSpect-PS043306
RECORD_TITLE: Hirsutrin, 3-Glucosylquercetin, quercetin-3-O-beta-glucopyranoside, Quercetin-3-glucoside, Isoquercetin, 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one, Quer-3-Glc, Isotrifoliin; 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, 1327 S.
COMMENT: PRIMe compound in-house ID H0041
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$NAME: Hirsutrin
CH$NAME: 3-Glucosylquercetin
CH$NAME: quercetin-3-O-beta-glucopyranoside
CH$NAME: Quercetin-3-glucoside
CH$NAME: Isoquercetin
CH$NAME: 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$NAME: Quer-3-Glc
CH$NAME: Isotrifoliin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
CH$LINK: CAS 482-35-9
CH$LINK: KEGG C05623
CH$LINK: PUBCHEM CID:5280804
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 465.41

PK$SPLASH: splash10-0udi-5009000000-d50ada7c674005f25232
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0 3139.0 64
  43.0 4288.0 87
  69.0 7369.0 149
  73.0 2034.0 41
  84.0 5710.0 116
  85.0 30830.0 625
  97.0 3040.0 62
  137.0 2763.0 56
  153.0 1824.0 37
  229.0 1669.0 34
  300.0 2316.0 47
  301.0 5172.0 105
  302.0 27090.0 549
  303.0 49257.0 999
  304.0 2867.0 58
//