ACCESSION: MSBNK-RIKEN-PR100816
RECORD_TITLE: Syringetin-3-O-galactoside; LC-ESI-QTOF; MS2; CE:30 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-006x-0049000000-cdd406f23215f47decd3
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  241.0150 235.6 57
  242.0220 418.3 101
  258.0174 318.1 77
  269.0093 235.8 57
  270.0171 267.6 65
  273.0407 2460 593
  286.0132 250.8 60
  287.0563 522.3 126
  301.0355 1927 465
  315.0395 348.2 84
  316.0595 1048 253
  329.0310 1147 277
  330.0394 448.6 108
  344.0540 4142 999
  345.0624 668.1 161
  507.1139 155.9 38
//