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MassBank Record: MSBNK-RIKEN_ReSpect-PT111700

Quer-7-Rha, Quercetin-7-O-rhamnoside, Vincetoxicoside B, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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-PT111700
RECORD_TITLE: Quer-7-Rha, Quercetin-7-O-rhamnoside, Vincetoxicoside B, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one; LC-ESI-QTOF; MS2
DATE: 2008.09.29
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$NAME: Quer-7-Rha
CH$NAME: Quercetin-7-O-rhamnoside
CH$NAME: Vincetoxicoside B
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3
CH$LINK: CAS 22007-72-3
CH$LINK: INCHIKEY QPHXPNUXTNHJOF-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 449.10838

PK$SPLASH: splash10-0udi-0119100000-cc97d26047ffb480fd22
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  137.0238 19.0 38
  153.0173 30.17 60
  165.017 19.86 40
  201.0551 12.61 25
  229.0495 30.56 61
  257.0439 16.36 33
  287.0565 10.74 21
  303.0506 500.7 999
  304.0534 15.8 32
  449.1084 59.94 120
//

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