MassBank Record: MSBNK-RIKEN_ReSpect-PT204190
ACCESSION: MSBNK-RIKEN_ReSpect-PT204190
RECORD_TITLE: Isor-3-Glc, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, isorhamnetin-3-O-glucoside, Isorhamnetin-3-beta-D-galactopyranoside; 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$NAME: Isor-3-Glc
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: isorhamnetin-3-O-glucoside
CH$NAME: Isorhamnetin-3-beta-D-galactopyranoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Isorhamnetin glycoside
CH$FORMULA: C22H22O12
CH$EXACT_MASS: 478.406
CH$SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3
CH$LINK: CAS
5041-82-7
CH$LINK: INCHIKEY
CQLRUIIRRZYHHS-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 477.10332
PK$SPLASH: splash10-0203-0093400000-7fb0ea074af7327c6625
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
199.0435 562.0 94
242.0267 1256.0 210
243.034 3291.0 551
257.0509 1076.0 180
270.0224 1156.0 194
271.0299 3248.0 544
285.0459 1968.0 330
299.0264 829.3 139
314.0474 4013.0 672
315.0584 781.6 131
477.1033 5963.0 999
//