ACCESSION: MSBNK-RIKEN-PR100677
RECORD_TITLE: Hirsutrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: quercetin-3-O-beta-glucopyranoside
CH$NAME: Quer-3-Glc
CH$NAME: Hirsutrin
CH$NAME: Isoquercetin
CH$NAME: 3-Glucosylquercetin
CH$NAME: Isotrifoliin
CH$NAME: Quercetin-3-glucoside
CH$NAME: 2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS 482-35-9
CH$LINK: CHEMSPIDER 4444361
CH$LINK: KEGG C05623
CH$LINK: KNAPSACK C00005373
CH$LINK: PUBCHEM CID:5280804
CH$LINK: INCHIKEY OVSQVDMCBVZWGM-QSOFNFLRSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 463.08767
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0079400000-53c1ad9f9a822003ead8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  151.0050 487.7 118
  243.0328 765.1 185
  255.0325 1416 342
  271.0276 3023 729
  300.0299 4141 999
  301.0388 2154 520
  463.0877 3289 793
//