ACCESSION: MSBNK-RIKEN_ReSpect-PS007205
RECORD_TITLE: Phenyl styryl ketone, 1,3-Diphenyl-2-propenone, Chalcone, Benzalacetophenone; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound WAKO, 029-00572.
COMMENT: PRIMe compound in-house ID 72
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Phenyl styryl ketone
CH$NAME: 1,3-Diphenyl-2-propenone
CH$NAME: Chalcone
CH$NAME: Benzalacetophenone
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Chalcone CLASS3 Chalcone
CH$FORMULA: C₁₅H₁₂O
CH$EXACT_MASS: 208.26
CH$SMILES: C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H
CH$LINK: CAS 94-41-7
CH$LINK: KEGG C01484
CH$LINK: PUBCHEM CID:637760
CH$LINK: INCHIKEY DQFBYFPFKXHELB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022531

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 209.24

PK$SPLASH: splash10-0ufr-4900000000-26f7e007fa49aafc5a5c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.0 17062.0 216
  77.0 46472.0 587
  101.0 3112.0 39
  102.0 30492.0 385
  103.0 79091.0 999
  104.0 3560.0 45
  105.0 6634.0 84
  130.0 4227.0 53
  131.0 12126.0 153
//