ACCESSION: MSBNK-RIKEN-PR100817
RECORD_TITLE: Syringetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: Syringetin-3-O-glucoside
CH$NAME: Syrg-3-Glc
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₃H₂₄O₁₃
CH$EXACT_MASS: 508.12169
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(OC)c(O)c(OC)2
CH$IUPAC: InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
CH$LINK: CAS 40039-49-4
CH$LINK: CHEMSPIDER 16736532
CH$LINK: KNAPSACK C00005777
CH$LINK: PUBCHEM CID:5321577
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-AVGVHVDKSA-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$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
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$FOCUSED_ION: PRECURSOR_M/Z 507.11389
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4l-0097070000-0562a35753647b0ecf87
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  230.0256 286.8 59
  241.0172 489.8 101
  242.0250 1209 248
  258.0198 1125 231
  270.0207 436.7 90
  272.0363 261.5 54
  273.0441 1302 267
  286.0157 773 159
  287.0568 352.4 72
  301.0393 1102 226
  316.0634 439.9 90
  329.0352 684.6 141
  344.0569 2653 545
  345.0670 575.6 118
  507.1139 4867 999
//