ACCESSION: MSBNK-RIKEN-PR100657
RECORD_TITLE: Isorhamnetin-3-O-glucoside; 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$NAME: Isorhamnetin-3-O-glucoside
CH$NAME: Isor-3-Glc
CH$NAME: Isorhamnetin-3-beta-D-galactopyranoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₂H₂₂O₁₂
CH$EXACT_MASS: 478.11113
CH$SMILES: COc(c(O)4)cc(cc4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(CO)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
CH$LINK: CAS 5041-82-7
CH$LINK: CHEMSPIDER 4477169
CH$LINK: KNAPSACK C00005525
CH$LINK: PUBCHEM CID:5318645
CH$LINK: INCHIKEY CQLRUIIRRZYHHS-LFXZADKFSA-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$FOCUSED_ION: PRECURSOR_M/Z 477.10332
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03kl-0093000000-5c4ed88154a97e1707dd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  151.0040 307.4 40
  242.0237 270.3 35
  243.0302 5275 679
  257.0467 2296 296
  270.0189 539.6 69
  271.0255 5920 762
  285.0414 5149 663
  286.0503 1678 216
  299.0214 1991 256
  300.0293 1071 138
  314.0440 7757 999
  315.0536 988.2 127
  477.1033 233.9 30
//