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MassBank Record: PS007206

Phenyl styryl ketone, 1,3-Diphenyl-2-propenone, Chalcone, Benzalacetophenone; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS007206
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 60

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

PK$SPLASH: splash10-0fb9-9600000000-db06236880f9780d3d79
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  76.0 14844.0 185
  77.0 80115.0 999
  102.0 13821.0 172
  103.0 48406.0 604
  131.0 3160.0 39
//

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