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MassBank Record: MSBNK-RIKEN-PR100365

Spiraeoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100365
RECORD_TITLE: Spiraeoside; 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$NAME: Spiraeoside
CH$NAME: Quer-4p-Glc
CH$NAME: quercetin-4'-glucoside
CH$NAME: Spiraein
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.09548
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)cc(c4)C(O2)=C(O)C(=O)c(c(O)3)c(cc(O)c3)2
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
CH$LINK: CAS 20229-56-5
CH$LINK: CHEMSPIDER 4478811
CH$LINK: KNAPSACK C00005387
CH$LINK: PUBCHEM CID:5320844
CH$LINK: INCHIKEY OIUBYZLTFSLSBY-HMGRVEAOSA-N
CH$LINK: COMPTOX DTXSID00174078

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$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$FOCUSED_ION: PRECURSOR_M/Z 465.10327
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0119100000-2b8b701588b9f6dc6742
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  109.0287 16.17 12
  111.0108 19.29 14
  121.0290 18.12 14
  137.0249 62.61 47
  153.0194 89.2 67
  163.0414 14.95 11
  165.0199 48.84 36
  183.0435 14.29 11
  201.0563 36.87 28
  229.0520 88.97 66
  257.0468 52.18 39
  274.0504 17.17 13
  285.0397 18.23 14
  303.0508 1339 999
  304.0547 22.91 17
  465.1033 214.7 160
//

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