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MassBank Record: MSBNK-RIKEN_ReSpect-PT209250

Tribuloside, Tiliroside, Kaempferol-3-Glucoside-6''-p-coumaroyl, kaempferol-3-O-(6-p-coumaroyl)-glucoside, Potengriffioside A, [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, Kaem-3-Glc-6pp-p-Cou; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT209250
RECORD_TITLE: Tribuloside, Tiliroside, Kaempferol-3-Glucoside-6''-p-coumaroyl, kaempferol-3-O-(6-p-coumaroyl)-glucoside, Potengriffioside A, [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, Kaem-3-Glc-6pp-p-Cou; 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$NAME: Tribuloside
CH$NAME: Tiliroside
CH$NAME: Kaempferol-3-Glucoside-6''-p-coumaroyl
CH$NAME: kaempferol-3-O-(6-p-coumaroyl)-glucoside
CH$NAME: Potengriffioside A
CH$NAME: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CH$NAME: Kaem-3-Glc-6pp-p-Cou
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C30H26O13
CH$EXACT_MASS: 594.525
CH$SMILES: C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2
CH$LINK: CAS 20316-62-5
CH$LINK: INCHIKEY DVGGLGXQSFURLP-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 593.12951

PK$SPLASH: splash10-0016-0090050000-f4397c271b1cb9027aa7
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  227.035 394.6 204
  255.0307 740.5 383
  284.0327 1202.0 621
  285.0411 1491.0 770
  593.1295 1934.0 999
  594.1378 463.7 240
//

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