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MassBank Record: MSBNK-RIKEN_ReSpect-PS078005

3',5,7-Trihydroxy-4'-methoxy flavanone, Hesperetin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS078005
RECORD_TITLE: 3',5,7-Trihydroxy-4'-methoxy flavanone, Hesperetin; 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 LKT, H1672.
COMMENT: PRIMe compound in-house ID S0200
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$NAME: 3',5,7-Trihydroxy-4'-methoxy flavanone
CH$NAME: Hesperetin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Hesperetin
CH$FORMULA: C16H14O6
CH$EXACT_MASS: 302.282
CH$SMILES: COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3
CH$LINK: CAS 520-33-2
CH$LINK: KEGG C01709
CH$LINK: PUBCHEM CID:72281
CH$LINK: INCHIKEY AIONOLUJZLIMTK-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 303.28

PK$SPLASH: splash10-0udi-1900000000-5bc29086c3f8de85b6f2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.0 1920.0 39
  69.0 6746.0 137
  89.0 6622.0 135
  116.0 2317.0 47
  117.0 10741.0 219
  123.0 1857.0 38
  144.0 1948.0 40
  145.0 3901.0 79
  148.0 1529.0 31
  149.0 8121.0 165
  151.0 3519.0 72
  152.0 23499.0 478
  153.0 49079.0 999
  154.0 2928.0 60
  176.0 3047.0 62
  177.0 9525.0 194
  303.0 2311.0 47
  304.0 1621.0 33
//

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