ACCESSION: MSBNK-RIKEN-PR101033
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$SPLASH: splash10-0udi-3119000000-2f7a6bca5e66b50657b0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  71.0504 605.2 168
  85.0284 788.7 219
  121.0277 38.41 11
  129.0536 291.9 81
  137.0225 109.1 30
  147.0634 51.76 14
  153.0172 155.8 43
  165.0169 97.76 27
  201.0532 71.06 20
  229.0480 166.8 46
  257.0429 91.6 25
  285.0377 41.6 12
  287.0525 222 62
  303.0470 3591 999
  304.0508 98.12 27
  449.1084 46.32 13
//