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MassBank Record: PR101007

Kaempferol-3-O-alpha-L-rhamnoside; 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: PR101007
RECORD_TITLE: Kaempferol-3-O-alpha-L-rhamnoside; 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$NAME: Kaempferol-3-O-alpha-L-rhamnoside
CH$NAME: Kaempferol-3-Rhamnoside
CH$NAME: Kaem-3-Rha
CH$NAME: Afzelin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.10565
CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
CH$LINK: CAS 482-39-3
CH$LINK: CHEMSPIDER 4475671
CH$LINK: KNAPSACK C00005140
CH$LINK: PUBCHEM CID:5316673
CH$LINK: INCHIKEY SOSLMHZOJATCCP-AEIZVZFYSA-N
CH$LINK: COMPTOX DTXSID50197459

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$FOCUSED_ION: PRECURSOR_M/Z 433.11346
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-3290000000-7d615fd1dba1bd8b9e3b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  57.0360 41.92 6
  68.9985 50.82 7
  71.0507 1349 189
  73.0298 37.13 5
  75.0456 39.62 6
  83.0490 37.57 5
  85.0287 1769 248
  87.0445 96.7 14
  111.0072 55.41 8
  115.0387 336.7 47
  121.0281 228.8 32
  129.0539 638.9 90
  133.0264 42.24 6
  137.0229 72.7 10
  147.0593 115.8 16
  153.0173 388 54
  157.0648 59.93 8
  165.0172 208.2 29
  185.0594 48.57 7
  213.0533 131.1 18
  231.0639 51.96 7
  241.0486 68.01 10
  258.0519 98.09 14
  286.1262 48.34 7
  286.9723 43.73 6
  287.0511 7123 999
  288.0575 223.7 31
  433.1135 69.72 10
//

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