ACCESSION: MSBNK-RIKEN-PR100990
RECORD_TITLE: Quercitrin; 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$NAME: Quercetin-3-O-alpha-L-rhamnopyranoside
CH$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 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$SPLASH: splash10-0udj-0197500000-0470e10f0b43724e37e9
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  151.0042 671.2 171
  178.9990 323.5 83
  227.0368 1043 266
  243.0318 629.6 161
  255.0316 2051 523
  256.0378 223.4 57
  271.0269 2397 612
  272.0316 217.7 56
  284.0353 758.6 194
  285.0426 329 84
  300.0295 3357 857
  301.0376 2686 686
  447.0927 3914 999
  448.1033 403.9 103
//