ACCESSION: MSBNK-RIKEN-PR100256
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$FOCUSED_ION: PRECURSOR_M/Z 449.10836
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-3119000000-eea042ecf14fe3396404
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0505 205.4 154
  85.0296 285.8 214
  121.0290 14.18 11
  129.0559 98.55 74
  137.0244 38.91 29
  147.0653 15.61 12
  153.0202 73.6 55
  165.0201 36.41 27
  201.0552 24.69 19
  229.0514 60.93 46
  257.0450 33.45 25
  285.0439 17.32 13
  287.0570 106.9 80
  303.0501 1333 999
  304.0514 18.77 14
  449.1084 23.19 17
//