ACCESSION: PR100956
RECORD_TITLE: Isorhamnetin-3-Glucoside-4'-Glucoside; LC-ESI-QTOF; MS2; CE:30 V
DATE: 2012.05.21 (Created 2010.06.21)
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$NAME: Isorhamnetin-3-Glucoside-4'-Glucoside
CH$NAME: Isor-3-Glc-4'-Glc
CH$NAME: Isorhamnetin 3,4'-diglucoside
CH$NAME: Dactylin
CH$NAME: Dactilin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C28H32O17
CH$EXACT_MASS: 640.16395
CH$SMILES: c(c1)(c(C4=O)c(OC(=C4OC(O5)C(O)C(O)C(O)C5CO)c(c3)cc(OC)c(c3)OC(O2)C(O)C(O)C(O)C2CO)cc(O)1)O
CH$IUPAC: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
CH$LINK: CAS 28288-98-4
CH$LINK: KNAPSACK C00005561
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: DERIVATIVE_FORM C28H32O17
MS$FOCUSED_ION: DERIVATIVE_MASS 640.54
MS$FOCUSED_ION: PRECURSOR_M/Z 623.16121
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  299.0186 35.44 73
  300.0281 48.84 100
  314.0449 189.9 389
  315.0522 487.9 999
  316.0577 63.65 130
  623.1612 42.38 87
