ACCESSION: MSBNK-RIKEN-PR100229
RECORD_TITLE: Kaempferide; 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$NAME: Kaempferide
CH$NAME: Kaer
CH$NAME: 3,5,7-trihydroxy-4'-methoxyflavone
CH$NAME: Kaempferid
CH$NAME: Kaempferol 4'-methyl ether
CH$NAME: 4'-O-Methylkaempferol
CH$NAME: 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₁₆H₁₂O₆
CH$EXACT_MASS: 300.06339
CH$SMILES: COc(c3)ccc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
CH$LINK: CAS 491-54-3
CH$LINK: CHEMSPIDER 4444985
CH$LINK: KEGG C10098
CH$LINK: KNAPSACK C00001060
CH$LINK: PUBCHEM CID:5281666
CH$LINK: INCHIKEY SQFSKOYWJBQGKQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9034155

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 301.07119
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0149000000-1df74514de686b6f8d9c
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  153.0201 139.3 118
  201.0568 64.25 54
  229.0518 188 159
  230.0592 140.3 119
  258.0548 134.5 114
  286.0504 88.7 75
  301.0712 1182 999
//