ACCESSION: MSBNK-RIKEN-PR020055
RECORD_TITLE: Robinin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Kaempferol-3-O-robinoside-7-O-rhamnoside
CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-4-one
CH$NAME: Robinin
CH$NAME: kaempferol-3-O-robinoside-7-O-rhamnoside
CH$COMPOUND_CLASS: N/A
CH$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$LINK: KEGG C10178
CH$LINK: NIKKAJI J11.402B
CH$LINK: PUBCHEM SID:12364 CID:5281693
CH$LINK: INCHIKEY PEFASEPMJYRQBW-HKWQTAEVSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.79 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 741/595/433
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0006-0000000900-d5dc75c2d54beb1c5246
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  433.1273 193.0 28
  595.1826 101.1 15
  741.2285 6914 999
  742.2451 1516 219
  743.2457 440.1 64
  744.2399 197.8 29
  745.1737 100.9 15
//