MassBank Record: MSBNK-RIKEN-PR100970
ACCESSION: MSBNK-RIKEN-PR100970
RECORD_TITLE: Kaempferol-3-O-alpha-L-rhamnoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: Kaempferol-3-O-alpha-L-rhamnoside
CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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: 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$SPLASH: splash10-0540-0090200000-abad8afff617ff354fa3
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
183.0447 154.7 65
211.0404 140.1 59
227.0352 1336 563
229.0517 263.3 111
255.0306 1688 712
256.0369 209.6 88
257.0468 166.5 70
284.0334 1503 634
285.0410 2370 999
286.0453 160.5 68
431.0978 1771 747
432.1087 155.5 66
//