MassBank Record: MSBNK-RIKEN_ReSpect-PT104190
ACCESSION: MSBNK-RIKEN_ReSpect-PT104190
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: 2008.07.25
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$NAME: Isor-3-Glc
CH$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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$FOCUSED_ION: PRECURSOR_M/Z 479.11892
PK$SPLASH: splash10-014i-0019000000-f5f6a161d533fc2b36b7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
85.0297 313.9 76
97.0295 103.0 25
153.0202 322.8 79
229.0512 159.4 39
257.0462 107.3 26
273.0404 82.49 20
274.0499 162.7 40
285.0418 188.3 46
302.0441 533.8 130
317.066 4102.0 999
479.1189 90.24 22
//