ACCESSION: MSBNK-RIKEN_ReSpect-PT204350
RECORD_TITLE: Quer-3-Rha, thujin, Quercitrin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, Quercetrin, Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside), Quercimelin, quercetin-3-O-rhamnoside, Quercitroside, 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Quer-3-Rha
CH$NAME: thujin
CH$NAME: Quercitrin
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CH$NAME: Quercetrin
CH$NAME: Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)
CH$NAME: Quercimelin
CH$NAME: quercetin-3-O-rhamnoside
CH$NAME: Quercitroside
CH$NAME: 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3
CH$LINK: CAS 522-12-3
CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.09276

PK$SPLASH: splash10-0udi-0169400000-2a3b3a4a4e0531e878b9
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  151.0051 659.6 194
  179.0007 316.5 93
  243.0323 676.8 199
  255.0327 1263.0 371
  271.0276 2472.0 726
  300.0298 3402.0 999
  301.0385 2607.0 766
  447.0928 3066.0 900
//