ACCESSION: MSBNK-RIKEN-PR100969
RECORD_TITLE: Tiliroside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Kaempferol-3-Glucoside-6''-p-coumaroyl
CH$NAME: Kaem-3-Glc-6pp-p-Cou
CH$NAME: Tiliroside
CH$NAME: Tribuloside
CH$NAME: kaempferol-3-O-(6-p-coumaroyl)-glucoside
CH$NAME: Potengriffioside A
CH$NAME: Kaempferol-3-Glucoside-6-p-coumaroyl
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₀H₂₆O₁₃
CH$EXACT_MASS: 594.13734
CH$SMILES: Oc(c1)cc(O2)c(C(C(OC(C5O)OC(C(C5O)O)COC(=O)C=Cc(c4)ccc(O)c4)=C2c(c3)ccc(c3)O)=O)c(O)1
CH$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/b10-3+/t21-,24-,26+,27-,30+/m1/s1
CH$LINK: CAS 20316-62-5
CH$LINK: CHEMSPIDER 4478707
CH$LINK: KNAPSACK C00005851
CH$LINK: PUBCHEM CID:5320686
CH$LINK: INCHIKEY DVGGLGXQSFURLP-VWMSDXGPSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 593.12951
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0019-0090000000-0eadb72257058cd10724
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  145.0282 263 78
  151.0025 126.4 38
  163.0390 106.9 32
  227.0347 91.54 27
  255.0293 275.5 82
  256.0368 124 37
  257.0443 123.3 37
  284.0313 2842 848
  285.0390 3350 999
  286.0446 370.9 111
  307.0822 118.5 35
  447.0940 138.5 41
  593.1295 148.2 44
//