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MassBank Record: MSBNK-RIKEN_ReSpect-PS040310

Kaempferol 4'-methyl ether, 3,5,7-trihydroxy-4'-methoxyflavone, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-, Kaempferid, Kaer, Kaempferide, 4'-O-Methylkaempferol; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS040310
RECORD_TITLE: Kaempferol 4'-methyl ether, 3,5,7-trihydroxy-4'-methoxyflavone, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-, Kaempferid, Kaer, Kaempferide, 4'-O-Methylkaempferol; 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, 1123 S.
COMMENT: PRIMe compound in-house ID H0011
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$NAME: Kaempferol 4'-methyl ether
CH$NAME: 3,5,7-trihydroxy-4'-methoxyflavone
CH$NAME: 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-
CH$NAME: Kaempferid
CH$NAME: Kaer
CH$NAME: Kaempferide
CH$NAME: 4'-O-Methylkaempferol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.266
CH$SMILES: COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
CH$LINK: CAS 491-54-3
CH$LINK: KEGG C10098
CH$LINK: PUBCHEM CID:5281666
CH$LINK: INCHIKEY SQFSKOYWJBQGKQ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 299.28

PK$SPLASH: splash10-001i-0190000000-1f36f85b1ba96c35a452
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  151.0 12849.0 198
  228.0 2465.0 38
  283.0 27407.0 421
  284.0 64974.0 999
  298.0 4222.0 65
//

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