ACCESSION: MSBNK-RIKEN-PR100367
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 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$SPLASH: splash10-0002-0129000000-68fbb87d3e43299f816f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.0349 40.45 15
  85.0293 161.7 60
  97.0298 69.16 25
  109.0292 28.28 10
  127.0420 37.02 14
  139.0406 61.82 23
  145.0509 30.39 11
  153.0196 158.9 59
  153.0560 99.26 37
  165.0204 68.53 25
  181.0525 35.39 13
  229.0502 38.78 14
  244.0378 30.37 11
  257.0478 39.49 15
  258.0545 137.4 51
  259.0606 53.45 20
  269.0447 36.75 14
  285.0409 51.84 19
  286.0485 124.5 46
  287.0563 195.4 72
  291.0881 53.1 20
  303.0520 64.91 24
  314.0421 36.12 13
  315.0511 79.53 29
  331.0451 126.8 47
  332.0546 82.36 30
  347.0755 2713 999
  348.0827 41.76 15
  509.1295 50.61 19
//