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MassBank Record: PN000096

Biochanin A glucosylglucoside dimalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000096
RECORD_TITLE: Biochanin A glucosylglucoside dimalonylated; ESI-TOF; MS2; CE:15 eV; [M+H]+
DATE: 2011.03.18
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico

CH$NAME: Biochanin A glucosylglucoside dimalonylated
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C34H36O21
CH$EXACT_MASS: 780.174908172
CH$SMILES: N/A
CH$IUPAC: N/A

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000
AC$CHROMATOGRAPHY: RETENTION_TIME 416.788 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 781.549
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 781.185
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-001i-0000000900-e7f465ab2bffbb0815fb
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  127.0422 1 1
  231.0481 1 1
  273.0591 1 1
  285.0754 89 89
  286.0790 10 10
  287.0853 1 1
  443.0812 1 1
  447.1388 1 1
  461.0970 1 1
  489.1465 1 1
  515.1179 1 1
  533.1321 45 45
  534.1343 9 9
  535.1337 2 2
  651.1978 1 1
  695.1829 57 57
  696.1876 15 15
  697.1864 3 3
  698.1899 1 1
  737.1943 11 11
  738.1978 3 3
  739.2018 1 1
  763.1735 7 7
  764.1699 2 2
  765.1863 1 1
  781.1847 999 999
  782.1874 288 288
  783.1874 60 60
  784.1946 5 5
  785.1934 1 1
//

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