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MassBank Record: MSBNK-RIKEN_ReSpect-PT108710

syringetin-3-O-glucoside, Syrg-3-Glc, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT108710
RECORD_TITLE: syringetin-3-O-glucoside, Syrg-3-Glc, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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$NAME: syringetin-3-O-glucoside
CH$NAME: Syrg-3-Glc
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Syringetin glycoside
CH$FORMULA: C23H24O13
CH$EXACT_MASS: 508.432
CH$SMILES: COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3
CH$LINK: CAS 40039-49-4
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-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 509.12949

PK$SPLASH: splash10-0002-0129000000-68fbb87d3e43299f816f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.0349 40.45 15
  85.0293 161.7 60
  97.0298 69.16 25
  109.0292 28.28 10
  127.042 37.02 14
  139.0406 61.82 23
  145.0509 30.39 11
  153.0196 158.9 59
  153.056 99.26 37
  165.0204 68.53 25
  181.0525 35.39 13
  229.0502 38.78 14
  244.0378 30.37 11
  257.0478 39.49 15
  258.0545 137.4 51
  259.0606 53.45 20
  269.0447 36.75 14
  285.0409 51.84 19
  286.0485 124.5 46
  287.0563 195.4 72
  291.0881 53.1 20
  303.052 64.91 24
  314.0421 36.12 13
  315.0511 79.53 29
  331.0451 126.8 47
  332.0546 82.36 30
  347.0755 2713.0 999
  348.0827 41.76 15
  509.1295 50.61 19
//

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