ACCESSION: MSBNK-RIKEN-PR100366
RECORD_TITLE: Syringetin-3-O-galactoside; 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$NAME: Syringetin-3-O-galactoside
CH$NAME: Syrg-3-Gal
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 55025-56-4
CH$LINK: CHEMSPIDER 16736531
CH$LINK: KNAPSACK C00005776
CH$LINK: PUBCHEM CID:5321576
CH$LINK: INCHIKEY JMFWYRWPJVEZPV-UOCKATJYSA-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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 509.12949
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0119000000-53a7f2a533270c091717
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  85.0297 50.68 34
  91.0404 39.77 26
  139.0399 33.57 22
  153.0206 82.87 55
  153.0557 56.44 38
  165.0198 36.16 24
  258.0539 76.55 51
  259.0612 32.15 21
  286.0483 71.14 47
  287.0577 111.8 74
  291.0870 32.86 22
  303.0509 36.62 24
  315.0513 46.19 31
  331.0481 70.89 47
  332.0551 35.86 24
  347.0768 1502 999
  509.1295 33.52 22
//