MassBank Record: MSBNK-RIKEN_ReSpect-PT109250
ACCESSION: MSBNK-RIKEN_ReSpect-PT109250
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 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 595.14515
PK$SPLASH: splash10-0002-0930000000-a1dd8ff90b7b792e3ebb
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
81.0352 60.11 18
91.055 68.61 21
109.0284 42.26 13
119.0492 283.8 87
147.0436 3270.0 999
148.0476 87.61 27
165.0543 190.5 58
287.0545 1113.0 340
288.0598 45.34 14
291.0867 198.7 61
309.0969 322.1 98
595.1451 184.5 56
//