ACCESSION: MSBNK-RIKEN-PR040111
RECORD_TITLE: Kaempferol-3-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2008.01.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Kaempferol-3-O-glucoside
CH$NAME: Astragalin
CH$NAME: Kaem_3_Glc
CH$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(C(=O)2)=C(c(c4)ccc(O)c4)Oc(c3)c(c(O)cc(O)3)2
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS 480-10-4
CH$LINK: KEGG C12249
CH$LINK: PUBCHEM CID:5282102
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-QSOFNFLRSA-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 NEGATIVE
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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 447.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-052b-0090400000-98b6bb6a62f4d8812fde
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  151.0036 291.3 17
  182.0368 336.8 20
  183.0448 1066 64
  185.0240 255.3 15
  187.0403 181.5 10
  211.0394 581.4 35
  227.0343 9219 556
  228.0384 1076 64
  229.0503 364.3 21
  255.0293 10130 611
  256.0346 1871 112
  257.0443 274.8 16
  284.0320 9147 551
  285.0391 5013 302
  286.0440 470.7 28
  327.0511 233.2 14
  447.0927 16560 999
  447.4155 198.6 11
  447.7404 184.9 11
  448.0972 2554 154
//