MassBank Record: MSBNK-RIKEN_ReSpect-PT112190
ACCESSION: MSBNK-RIKEN_ReSpect-PT112190
RECORD_TITLE: Quercetin-3,4'-O-di-beta-glucopyranoside, 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Quercetin 3,4'-diglucoside, Que 3,4'-di-Glc; 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$NAME: Quercetin-3,4'-O-di-beta-glucopyranoside
CH$NAME: 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: Quercetin 3,4'-diglucoside
CH$NAME: Que 3,4'-di-Glc
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C27H30O17
CH$EXACT_MASS: 626.52
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
CH$IUPAC: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
CH$LINK: CAS
29125-80-2
CH$LINK: INCHIKEY
RPVIQWDFJPYNJM-UHFFFAOYSA-N
AC$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]+
MS$FOCUSED_ION: PRECURSOR_M/Z 626.14827
PK$SPLASH: splash10-0udi-0009300000-42ff79403ee6b568178d
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
85.0323 5.277 42
97.0321 3.705 30
99.5154 2.82 23
111.0187 1.276 10
127.042 1.302 10
137.0301 2.23 18
145.0554 1.809 15
165.0235 1.669 13
229.0533 3.078 25
257.0523 1.643 13
302.9315 1.376 11
303.0576 124.1 999
304.061 2.126 17
465.1148 47.17 380
466.1357 1.542 12
627.1702 4.059 33
//