ACCESSION: MSBNK-RIKEN-PR100042
RECORD_TITLE: Chalcone; 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$NAME: Chalcone
CH$NAME: Benzalacetophenone
CH$NAME: 1,3-Diphenyl-2-propenone
CH$NAME: Phenyl styryl ketone
CH$COMPOUND_CLASS: Chalcones
CH$FORMULA: C₁₅H₁₂O
CH$EXACT_MASS: 208.08882
CH$SMILES: O=C(C=Cc(c2)cccc2)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
CH$LINK: CAS 94-41-7
CH$LINK: CHEMSPIDER 553346
CH$LINK: KAPPAVIEW KPC00375
CH$LINK: KEGG C01484
CH$LINK: PUBCHEM CID:637760
CH$LINK: INCHIKEY DQFBYFPFKXHELB-VAWYXSNFSA-N
CH$LINK: COMPTOX DTXSID20873536

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$FOCUSED_ION: PRECURSOR_M/Z 209.09661
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0kai-1920000000-d52b48e8f3d60aa65927
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.0412 801.3 403
  103.0566 1934 972
  105.0363 654.3 329
  131.0510 1987 999
  209.0966 1057 531
//