ACCESSION: MSBNK-RIKEN_ReSpect-PT204250
RECORD_TITLE: Lutl-6-C-Glc, Isoorientin, Homoorientin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one, luteolin-6-C-glucoside, luteolin- 6-C-beta-D-glucopyranoside; 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$NAME: Lutl-6-C-Glc
CH$NAME: Isoorientin
CH$NAME: Homoorientin
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CH$NAME: luteolin-6-C-glucoside
CH$NAME: luteolin- 6-C-beta-D-glucopyranoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Luteolin glycoside
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: CAS 4261-42-1
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-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 447.09276

PK$SPLASH: splash10-002b-0159400000-b0ff8c38b2283c13c379
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  133.0302 762.7 306
  163.0047 179.5 72
  175.0408 160.0 64
  284.035 315.7 127
  285.0431 600.7 241
  297.0429 1008.0 405
  298.051 759.5 305
  299.0592 620.9 249
  311.0582 275.0 110
  327.053 2487.0 999
  339.0535 328.0 132
  357.0641 1954.0 785
  429.0859 271.4 109
  447.0928 2363.0 949
//