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MassBank Record: MSBNK-RIKEN_ReSpect-PS039805

3',4',5,7-tetrahydroxyflavanone, Eriodictiol, Eriodictyol, Erid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS039805
RECORD_TITLE: 3',4',5,7-tetrahydroxyflavanone, Eriodictiol, Eriodictyol, Erid; 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, 1111 S.
COMMENT: PRIMe compound in-house ID H0006
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$NAME: 3',4',5,7-tetrahydroxyflavanone
CH$NAME: Eriodictiol
CH$NAME: Eriodictyol
CH$NAME: Erid
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Eriodictyol
CH$FORMULA: C15H12O6
CH$EXACT_MASS: 288.255
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2
CH$LINK: CAS 552-58-9
CH$LINK: KEGG C05631
CH$LINK: PUBCHEM CID:440735
CH$LINK: INCHIKEY SBHXYTNGIZCORC-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 289.28

PK$SPLASH: splash10-0udi-2900000000-9c0722bb69845cf5bda1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  42.0 1730.0 33
  43.0 1770.0 33
  67.0 2726.0 52
  68.0 2890.0 55
  69.0 8098.0 153
  79.0 2191.0 41
  88.0 3528.0 67
  89.0 5699.0 108
  111.0 1777.0 34
  116.0 1997.0 38
  117.0 6778.0 128
  135.0 9269.0 175
  144.0 1919.0 36
  145.0 2880.0 54
  151.0 6210.0 117
  152.0 16146.0 305
  153.0 52845.0 999
  162.0 2630.0 50
  163.0 8399.0 159
  288.0 2323.0 44
  289.0 2066.0 39
//

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