ACCESSION: MSBNK-RIKEN_ReSpect-PT204193
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 30 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$SPLASH: splash10-03kl-0093000000-5c4ed88154a97e1707dd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  151.004 307.4 40
  242.0237 270.3 35
  243.0302 5275.0 679
  257.0467 2296.0 296
  270.0189 539.6 69
  271.0255 5920.0 762
  285.0414 5149.0 663
  286.0503 1678.0 216
  299.0214 1991.0 256
  300.0293 1071.0 138
  314.044 7757.0 999
  315.0536 988.2 127
  477.1033 233.9 30
//