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MassBank Record: MSBNK-RIKEN-PR101021

Kaempferol-3-O-alpha-L-arabinoside; 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-PR101021
RECORD_TITLE: Kaempferol-3-O-alpha-L-arabinoside; 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$NAME: Kaempferol-3-O-alpha-L-arabinoside
CH$NAME: Kaem-3-Ara
CH$NAME: Kaempferol-3-O-alpha-L-arabinopyranoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C20H18O10
CH$EXACT_MASS: 418.09000
CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15+,17-,20+/m1/s1
CH$LINK: CAS 99882-10-7
CH$LINK: CHEMSPIDER 4587618
CH$LINK: KNAPSACK C00005133
CH$LINK: PUBCHEM CID:5481882
CH$LINK: INCHIKEY RNVUDWOQYYWXBJ-BWYUNELBSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 419.09781
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0190000000-ef73452105c0807424d7
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  73.0299 267.5 92
  115.0393 39.59 14
  121.0289 93.17 32
  137.0234 32.78 11
  153.0181 165.5 57
  165.0174 79.73 27
  213.0534 60.32 21
  258.0523 38.55 13
  287.0541 2920 999
  288.0582 57.82 20
  419.0978 48.43 17
//

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