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MassBank Record: PS039904

4-Flavanone, Flva, 2,3-dihydroflavone, 2-Phenylchromanone, 2-Phenylchroman-4-one, Flavanone; LC-ESI-QQ; MS2

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

ACCESSION: PS039904
RECORD_TITLE: 4-Flavanone, Flva, 2,3-dihydroflavone, 2-Phenylchromanone, 2-Phenylchroman-4-one, Flavanone; 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 EXTRASYNTHESE S.A, 1038.
COMMENT: PRIMe compound in-house ID H0007
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$NAME: 4-Flavanone
CH$NAME: Flva
CH$NAME: 2,3-dihydroflavone
CH$NAME: 2-Phenylchromanone
CH$NAME: 2-Phenylchroman-4-one
CH$NAME: Flavanone
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Flavanone
CH$FORMULA: C15H12O2
CH$EXACT_MASS: 224.259
CH$SMILES: C1C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2
CH$LINK: CAS 487-26-3
CH$LINK: KEGG C00766
CH$LINK: PUBCHEM CID:10251
CH$LINK: INCHIKEY ZONYXWQDUYMKFB-UHFFFAOYSA-N

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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 225.24

PK$SPLASH: splash10-00di-1900000000-39c72d3833b0108691ff
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  64.0 1573.0 33
  77.0 1747.0 36
  92.0 1704.0 35
  93.0 8430.0 175
  103.0 15449.0 320
  120.0 19652.0 407
  121.0 48241.0 999
  131.0 5273.0 109
  178.0 3583.0 74
  224.0 1992.0 41
  226.0 2442.0 51
//

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