ACCESSION: MSBNK-RIKEN-PR100660
RECORD_TITLE: Robinin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Robinin
CH$NAME: Kaem-3-Rob-7-Rha
CH$NAME: Kaem-3-Gal-Rha-7-Rha
CH$NAME: kaempferol-3-O-robinoside-7-O-rhamnoside
CH$NAME: Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose
CH$NAME: 3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)oxy)-7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₃₃H₄₀O₁₉
CH$EXACT_MASS: 740.21638
CH$SMILES: [C@@H]([C@@H](O)5)(O)[C@@H](O[C@H](CO[C@@H]([C@H](O)6)O[C@H]([C@H](O)[C@H]6O)C)[C@@H]5O)OC(=C3c(c4)ccc(O)c4)C(c(c(O3)1)c(O)cc(O[C@H](O2)[C@@H]([C@H](O)[C@H]([C@@H]2C)O)O)c1)=O
CH$IUPAC: InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
CH$LINK: CAS 301-19-9
CH$LINK: CHEMSPIDER 4445010
CH$LINK: KEGG C10178
CH$LINK: KNAPSACK C00005226
CH$LINK: PUBCHEM CID:5281693
CH$LINK: INCHIKEY PEFASEPMJYRQBW-HKWQTAEVSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 739.20857
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001c-0090070500-09c5cf70b4032f0f86ca
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  255.0327 587.7 95
  283.0276 2249 363
  284.0360 2778 448
  285.0446 2292 370
  430.0951 862.9 139
  593.1529 6189 999
  739.2086 5059 817
//