MassBank Record: PT104150

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baicalein-7-O-glucuronide, Baicalin, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, Baicalein 7beta-D-Glucopyranosiduronate, Baic-7-GlcA; LC-ESI-QTOF; MS2

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

ACCESSION: PT104150
RECORD_TITLE: baicalein-7-O-glucuronide, Baicalin, (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, Baicalein 7beta-D-Glucopyranosiduronate, Baic-7-GlcA; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: baicalein-7-O-glucuronide
CH$NAME: Baicalin
CH$NAME: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CH$NAME: Baicalein 7beta-D-Glucopyranosiduronate
CH$NAME: Baic-7-GlcA
CH$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: INCHIKEY IKIIZLYTISPENI-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 447.09271

PK$SPLASH: splash10-00di-0190000000-011ad00b55376c768479
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  123.0098 586.3 112
  271.0619 5245.0 999
  447.0927 537.2 102
//