ACCESSION: MSBNK-RIKEN-PR100656
RECORD_TITLE: Isorhamnetin-3-O-glucoside; 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$NAME: Isorhamnetin-3-O-glucoside
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 477.10332
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0203-0093400000-7fb0ea074af7327c6625
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  199.0435 562 94
  242.0267 1256 210
  243.0340 3291 551
  257.0509 1076 180
  270.0224 1156 194
  271.0299 3248 544
  285.0459 1968 330
  299.0264 829.3 139
  314.0474 4013 672
  315.0584 781.6 131
  477.1033 5963 999
//