ACCESSION: MSBNK-RIKEN-PR101049
RECORD_TITLE: Quercetin-7-O-rhamnoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Quercetin-7-O-rhamnoside
CH$NAME: Quer-7-Rha
CH$NAME: Vincetoxicoside B
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O)C(=O)c(c(O)2)c(cc(OC(O3)C(O)C(O)C(O)C(C)3)c2)1
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1
CH$LINK: CAS 22007-72-3
CH$LINK: CHEMSPIDER 4678039
CH$LINK: KNAPSACK C00005383
CH$LINK: PUBCHEM CID:5748601
CH$LINK: INCHIKEY QPHXPNUXTNHJOF-XNFUJFQVSA-N
CH$LINK: COMPTOX DTXSID00944612

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 449.10838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0119100000-cc97d26047ffb480fd22
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  137.0238 19 38
  153.0173 30.17 60
  165.0170 19.86 40
  201.0551 12.61 25
  229.0495 30.56 61
  257.0439 16.36 33
  287.0565 10.74 21
  303.0506 500.7 999
  304.0534 15.8 32
  449.1084 59.94 120
//