MassBank Record: PT104350

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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
Mass Spectrum
Chemical Structure
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ACCESSION: PT104350
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: 2008.07.25
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$FOCUSED_ION: PRECURSOR_M/Z 449.10836
PK$SPLASH: splash10-0udi-3119000000-eea042ecf14fe3396404 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 71.0505 205.4 154 85.0296 285.8 214 121.029 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 46 257.045 33.45 25 285.0439 17.32 13 287.057 106.9 80 303.0501 1333.0 999 304.0514 18.77 14 449.1084 23.19 17 //