ACCESSION: MSBNK-RIKEN_ReSpect-PS039309
RECORD_TITLE: Apigenol, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone, 4',5,7-trihydroxyflavone, Apigenin, Naringenin Chalcone, Chamomile, Apig; 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, 1102 S.
COMMENT: PRIMe compound in-house ID H0001
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$NAME: Apigenol
CH$NAME: 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone
CH$NAME: 4',5,7-trihydroxyflavone
CH$NAME: Apigenin
CH$NAME: Naringenin Chalcone
CH$NAME: Chamomile
CH$NAME: Apig
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Apigenin
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
CH$LINK: CAS 520-36-5
CH$LINK: KEGG C01477
CH$LINK: PUBCHEM CID:5280443
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 269.26

PK$SPLASH: splash10-014i-0090000000-793dbc408384a997f2df
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  117.0 7839.0 74
  268.0 20056.0 189
  269.0 105998.0 999
//