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MassBank Record: PS040101

3,4',5,7-tetrahydroxy-3'-methoxy flavone, Isorhamnetol, Tamarixetin, 3'-O-Methylquercetin, 3'-Methoxy-3,4',5,7-tetrahydroxyflavone, 3'-Methoxyquercetin, Isorhamnetin, 3-Methylquercetin, Isor; LC-ESI-QQ; MS2

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

ACCESSION: PS040101
RECORD_TITLE: 3,4',5,7-tetrahydroxy-3'-methoxy flavone, Isorhamnetol, Tamarixetin, 3'-O-Methylquercetin, 3'-Methoxy-3,4',5,7-tetrahydroxyflavone, 3'-Methoxyquercetin, Isorhamnetin, 3-Methylquercetin, Isor; 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, 1120 S.
COMMENT: PRIMe compound in-house ID H0009
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$NAME: 3,4',5,7-tetrahydroxy-3'-methoxy flavone
CH$NAME: Isorhamnetol
CH$NAME: Tamarixetin
CH$NAME: 3'-O-Methylquercetin
CH$NAME: 3'-Methoxy-3,4',5,7-tetrahydroxyflavone
CH$NAME: 3'-Methoxyquercetin
CH$NAME: Isorhamnetin
CH$NAME: 3-Methylquercetin
CH$NAME: Isor
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Isorhamnetin
CH$FORMULA: C16H12O7
CH$EXACT_MASS: 316.265
CH$SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS 480-19-3
CH$LINK: KEGG C10084
CH$LINK: PUBCHEM CID:5281654
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 317.26

PK$SPLASH: splash10-014i-0009000000-f2a35d858a4c7258f58e
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  316.0 31879.0 286
  317.0 111418.0 999
  318.0 3998.0 36
//

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