MassBank Record: PS041505

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Baic-7-GlcA, Baicalin, baicalein-7-O-glucuronide, Baicalein 7beta-D-Glucopyranosiduronate; LC-ESI-QQ; MS2

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

ACCESSION: PS041505
RECORD_TITLE: Baic-7-GlcA, Baicalin, baicalein-7-O-glucuronide, Baicalein 7beta-D-Glucopyranosiduronate; 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, 1280 S.
COMMENT: PRIMe compound in-house ID H0023
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$NAME: Baic-7-GlcA
CH$NAME: Baicalin
CH$NAME: baicalein-7-O-glucuronide
CH$NAME: Baicalein 7beta-D-Glucopyranosiduronate
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Baicalein glycoside
CH$FORMULA: C21H18O11
CH$EXACT_MASS: 446.364
CH$SMILES: C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)
CH$LINK: CAS 21967-41-9
CH$LINK: KEGG C10025
CH$LINK: PUBCHEM CID:64982
CH$LINK: INCHIKEY IKIIZLYTISPENI-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 447.38

PK$SPLASH: splash10-00di-0090000000-22684e982a155bb84898
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  269.0 21943.0 52
  270.0 165035.0 391
  271.0 422181.0 999
  272.0 45089.0 107
//