ACCESSION: MSBNK-RIKEN_ReSpect-PS085006
RECORD_TITLE: 4'-Methylnaringenin, Issk, 4'-Methoxy-5,7-dihydroxyflavonone, 5,7-Dihydroxy-4'-methoxyflavanone, Isosakuranetin; 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, 90.
COMMENT: PRIMe compound in-house ID S0292
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$NAME: 4'-Methylnaringenin
CH$NAME: Issk
CH$NAME: 4'-Methoxy-5,7-dihydroxyflavonone
CH$NAME: 5,7-Dihydroxy-4'-methoxyflavanone
CH$NAME: Isosakuranetin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Isosakuranetin
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.283
CH$SMILES: COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
CH$LINK: CAS 480-43-3
CH$LINK: KEGG C05334
CH$LINK: PUBCHEM CID:160481
CH$LINK: INCHIKEY HMUJXQRRKBLVOO-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 287.28

PK$SPLASH: splash10-0udi-5900000000-6a07c0cf09c4310d725c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  40.0 2117.0 46
  41.0 9457.0 207
  43.0 1769.0 39
  55.0 1663.0 36
  67.0 6573.0 144
  68.0 3735.0 82
  69.0 13661.0 299
  77.0 4237.0 93
  79.0 1723.0 38
  83.0 1398.0 31
  90.0 4945.0 108
  97.0 1380.0 30
  103.0 3995.0 87
  117.0 1389.0 30
  118.0 5025.0 110
  132.0 3580.0 78
  133.0 7056.0 154
  150.0 3052.0 67
  151.0 4630.0 101
  152.0 10205.0 223
  153.0 45688.0 999
  154.0 2141.0 47
  161.0 3051.0 67
//