ACCESSION: MSBNK-RIKEN-PR100942
RECORD_TITLE: Kaempferol-7-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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$NAME: Kaempferol-7-O-alpha-L-rhamnoside
CH$NAME: Kaem-7-Rha
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10565
CH$SMILES: Oc(c4)ccc(c4)C(O1)=C(O)C(=O)c(c(O)2)c(cc(OC(O3)C(O)C(O)C(O)C(C)3)c2)1
CH$IUPAC: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
CH$LINK: CAS 20196-89-8
CH$LINK: KNAPSACK C00005150
CH$LINK: INCHIKEY HQNOUCSPWAGQND-GKLNBGJFSA-N
CH$LINK: COMPTOX DTXSID60174034

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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$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$FOCUSED_ION: PRECURSOR_M/Z 431.09782
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zgr-0590000000-157fd3edfb39e660bb57
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  63.0260 96.03 22
  65.0050 56.96 13
  83.0147 233.6 53
  107.0137 832.5 187
  123.0087 50.91 11
  132.0215 79.96 18
  133.0283 50.28 11
  149.9949 117.1 26
  151.0027 4444 999
  152.0060 149.6 34
  163.0028 117.1 26
  164.0107 260.6 59
  171.0438 48.91 11
  185.0602 191.8 43
  199.0402 57.75 13
  212.0482 44.77 10
  213.0552 496.6 112
  227.0349 160.3 36
  228.0431 76.46 17
  229.0507 409.3 92
  239.0349 49.95 11
  240.0435 133.5 30
  241.0506 302 68
  255.0302 308.9 69
  256.0362 109.6 25
  257.0450 2536 570
  258.0495 145.8 33
  283.0259 64.98 15
  284.0323 3575 804
  285.0404 2836 638
  286.0438 177.8 40
  431.0978 57.67 13
//