ACCESSION: MSBNK-RIKEN-PR101047
RECORD_TITLE: Quercitrin; 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$NAME: Quercetin-3-O-alpha-L-rhamnopyranoside
CH$NAME: Quercetin-3-Rhamnoside
CH$NAME: Quer-3-Rha
CH$NAME: Quercitrin
CH$NAME: thujin
CH$NAME: Quercetrin
CH$NAME: Quercimelin
CH$NAME: Quercitroside
CH$NAME: quercetin-3-O-rhamnoside
CH$NAME: Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)
CH$NAME: 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS 522-12-3
CH$LINK: CHEMSPIDER 4444112
CH$LINK: KEGG C01750
CH$LINK: KNAPSACK C00005374
CH$LINK: PUBCHEM CID:5280459
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N
CH$LINK: COMPTOX DTXSID50200230

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$SPLASH: splash10-0udr-3259000000-3aa546512f4f514da2ca
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.0508 599.3 166
  85.0292 887.3 246
  121.0285 83.93 23
  129.0543 276.7 77
  137.0227 131.4 36
  153.0179 252.1 70
  165.0176 138.2 38
  229.0487 161.8 45
  257.0445 95.06 26
  287.0545 2000 554
  303.0486 3607 999
  304.0537 106.8 30
  449.1084 72.27 20
//