MassBank Record: PN000017

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Chrysoeriol 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000017
RECORD_TITLE: Chrysoeriol 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.03.19
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico

CH$NAME: Scoparin
CH$NAME: Chrysoeriol 8-C-glucoside
CH$NAME: 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 8-C-beta-D-Glucopyranosylchrysoeriol
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C22H22O11
CH$EXACT_MASS: 462.11621152399999346016556955873966217041015625
CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
CH$LINK: CAS 301-16-6
CH$LINK: INCHIKEY YXHFXGHAELQJGK-PGPONNFDSA-N
CH$LINK: PUBCHEM CID:20055255

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 278.164

MS$FOCUSED_ION: BASE_PEAK 341.067
MS$FOCUSED_ION: PRECURSOR_M/Z 461.111
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0007-0059000000-99f09ba37717f6510726
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  298.048 641 641
  299.050 172 172
  326.042 70 70
  341.067 999 999
  342.067 174 174
  371.082 122 122
//