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MassBank Record: PT209253

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: PT209253
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 30 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$SPLASH: splash10-0019-0090000000-0eadb72257058cd10724
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  145.0282 263.0 78
  151.0025 126.4 38
  163.039 106.9 32
  227.0347 91.54 27
  255.0293 275.5 82
  256.0368 124.0 37
  257.0443 123.3 37
  284.0313 2842.0 848
  285.039 3350.0 999
  286.0446 370.9 111
  307.0822 118.5 35
  447.094 138.5 41
  593.1295 148.2 44
//

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