ACCESSION: MSBNK-RIKEN-PR100800
RECORD_TITLE: Gossypin; 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$NAME: Gossypin
CH$NAME: Gosp-8-Glc
CH$NAME: gossypetin-8-glucoside
CH$NAME: 3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone
CH$NAME: 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₃
CH$EXACT_MASS: 480.09039
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1Oc(c(O)4)c(O2)c(c(O)c4)C(=O)C(O)=C(c(c3)cc(O)c(O)c3)2
CH$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/t11-,13-,15+,17-,21+/m1/s1
CH$LINK: CAS 652-78-8
CH$LINK: CHEMSPIDER 16498787
CH$LINK: KEGG C10051
CH$LINK: KNAPSACK C00005690
CH$LINK: PUBCHEM CID:5281621
CH$LINK: INCHIKEY SJRXVLUZMMDCNG-KKPQBLLMSA-N
CH$LINK: COMPTOX DTXSID60215512

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$FOCUSED_ION: PRECURSOR_M/Z 479.08259
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0309200000-e46787f540ecc9e27ef0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  111.0088 11.61 54
  139.0046 29.57 137
  165.9901 11.3 52
  166.9970 17.69 82
  194.9919 12.08 56
  316.0247 14.09 65
  317.0304 215.9 999
  479.0826 52.86 245
//