ACCESSION: MSBNK-RIKEN-PR100993
RECORD_TITLE: Quercetin-7-O-rhamnoside; 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$NAME: Quercetin-7-O-rhamnoside
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 447.09274
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udj-0519700000-a9b30e477fd70bf92e40
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  107.0141 24.21 114
  121.0286 19.36 91
  151.0025 104 490
  178.9997 11.32 53
  227.0329 12.32 58
  255.0275 18.23 86
  271.0233 29.32 138
  300.0275 90.36 426
  301.0348 180.4 850
  302.0419 12.09 57
  447.0927 211.9 999
  448.0921 19.24 91
//