MassBank Record: MSBNK-RIKEN_ReSpect-PT109350
ACCESSION: MSBNK-RIKEN_ReSpect-PT109350
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-Rhamnoside, quercetin-3-O-rhamnoside, Quercitroside, 3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside; LC-ESI-QTOF; MS2
DATE: 2008.09.29
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-Rhamnoside
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 449.10838
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
229.048 166.8 46
257.0429 91.6 25
285.0377 41.6 12
287.0525 222.0 62
303.047 3591.0 999
304.0508 98.12 27
449.1084 46.32 13
//