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MassBank Record: PS084104

Buddleoflavonol, 4'-Methoxy-5,7-dihydroxyflavone, Acac, Apisenin 4'-methyl ether, acacetin, 4'-Methoxyapigenin, Methyl-4'-Apigenin, 5,7-Dihydroxy-4'-methoxyflavone, Apigenin-4'-methylether, Linarigenin, 5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone, Linarisenin; LC-ESI-QQ; MS2

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

ACCESSION: PS084104
RECORD_TITLE: Buddleoflavonol, 4'-Methoxy-5,7-dihydroxyflavone, Acac, Apisenin 4'-methyl ether, acacetin, 4'-Methoxyapigenin, Methyl-4'-Apigenin, 5,7-Dihydroxy-4'-methoxyflavone, Apigenin-4'-methylether, Linarigenin, 5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone, Linarisenin; 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, 72.
COMMENT: PRIMe compound in-house ID S0282
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$NAME: Buddleoflavonol
CH$NAME: 4'-Methoxy-5,7-dihydroxyflavone
CH$NAME: Acac
CH$NAME: Apisenin 4'-methyl ether
CH$NAME: acacetin
CH$NAME: 4'-Methoxyapigenin
CH$NAME: Methyl-4'-Apigenin
CH$NAME: 5,7-Dihydroxy-4'-methoxyflavone
CH$NAME: Apigenin-4'-methylether
CH$NAME: Linarigenin
CH$NAME: 5,7-Dihydroxy-2-(4-methoxyphenyl)-4-benzopyrone
CH$NAME: Linarisenin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Acacetin
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.267
CH$SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: CAS 480-44-4
CH$LINK: KEGG C01470
CH$LINK: PUBCHEM CID:5280442
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-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 285.27

PK$SPLASH: splash10-000l-0090000000-d9ee0025de2974f22580
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  153.0 2716.0 58
  241.0 2581.0 55
  242.0 32978.0 705
  270.0 9542.0 204
  283.0 2469.0 53
  284.0 5899.0 126
  285.0 46702.0 999
//

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