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MassBank Record: MSBNK-RIKEN_ReSpect-PS039804

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-PS039804
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 40

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

PK$SPLASH: splash10-0udi-0900000000-85b9b7f49e3d96f4d7bc
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  111.0 2710.0 37
  117.0 6472.0 88
  123.0 2309.0 31
  134.0 2723.0 37
  135.0 10850.0 147
  145.0 10416.0 141
  152.0 32794.0 445
  153.0 73563.0 999
  162.0 8089.0 110
  163.0 33707.0 458
  288.0 3556.0 48
  289.0 6813.0 93
//

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