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MassBank Record: PS040204

Indigo yellow, Popuinetin, 4H-1-Benzopyran-4-one, 5,7,4'-Trihydroxyflavonol, Trifolitin, pelargidenolon, Kaem, Kampherol, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol, nimbecetin, Kaempferol, rhamnolutein, Robigenin, Rhamnolutin, 3,4',5,7-tetrahydroxyflavone, Populnetin, Kempferol, Swartziol; LC-ESI-QQ; MS2

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

ACCESSION: PS040204
RECORD_TITLE: Indigo yellow, Popuinetin, 4H-1-Benzopyran-4-one, 5,7,4'-Trihydroxyflavonol, Trifolitin, pelargidenolon, Kaem, Kampherol, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol, nimbecetin, Kaempferol, rhamnolutein, Robigenin, Rhamnolutin, 3,4',5,7-tetrahydroxyflavone, Populnetin, Kempferol, Swartziol; 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, 1124 S.
COMMENT: PRIMe compound in-house ID H0010
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$NAME: Indigo yellow
CH$NAME: Popuinetin
CH$NAME: 4H-1-Benzopyran-4-one
CH$NAME: 5,7,4'-Trihydroxyflavonol
CH$NAME: Trifolitin
CH$NAME: pelargidenolon
CH$NAME: Kaem
CH$NAME: Kampherol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
CH$NAME: nimbecetin
CH$NAME: Kaempferol
CH$NAME: rhamnolutein
CH$NAME: Robigenin
CH$NAME: Rhamnolutin
CH$NAME: 3,4',5,7-tetrahydroxyflavone
CH$NAME: Populnetin
CH$NAME: Kempferol
CH$NAME: Swartziol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol
CH$FORMULA: C15H10O6
CH$EXACT_MASS: 286.239
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: CAS 520-18-3
CH$LINK: KEGG C05903
CH$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-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 287.27

PK$SPLASH: splash10-000i-0290000000-083ba046286b438bec37
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  108.0 1800.0 34
  121.0 1813.0 34
  152.0 5145.0 96
  153.0 12367.0 231
  202.0 2776.0 52
  241.0 1685.0 31
  285.0 7269.0 136
  286.0 22605.0 422
  287.0 53471.0 999
//

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