ACCESSION: MSBNK-RIKEN_ReSpect-PT108460
RECORD_TITLE: isookanin-7-glucoside, Flavanomarein, iso-Okanin-7-glucoside, 3',4',7,8-Tetrahydroxyflavanone-7-O-glucoside, iOkn-7-Glc, (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one; 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$NAME: isookanin-7-glucoside
CH$NAME: Flavanomarein
CH$NAME: iso-Okanin-7-glucoside
CH$NAME: 3',4',7,8-Tetrahydroxyflavanone-7-O-glucoside
CH$NAME: iOkn-7-Glc
CH$NAME: (2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Isookanin glycoside
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
CH$IUPAC: InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2
CH$LINK: CAS 577-38-8
CH$LINK: INCHIKEY DGGOLFCPSUVVHX-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 451.12401

PK$SPLASH: splash10-000i-0980000000-eae92e0c171931dd5f44
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  79.018 20.04 26
  89.0387 38.54 50
  107.0152 23.52 30
  107.0511 14.64 19
  117.034 66.87 87
  125.0236 27.0 35
  135.0444 73.45 95
  145.029 102.6 133
  153.0179 297.8 386
  163.0395 334.6 434
  169.0645 12.29 16
  179.0354 47.96 62
  197.0577 33.33 43
  225.0536 37.21 48
  243.0645 15.5 20
  253.0478 31.27 41
  271.06 71.84 93
  274.0475 20.45 26
  288.0583 12.91 17
  289.0696 771.0 999
  290.0739 14.28 19
  451.124 9.1 12
//