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MassBank Record: PN000098

Biochanin A glucosylglucoside dimalonylated; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000098
RECORD_TITLE: Biochanin A glucosylglucoside dimalonylated; 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$NAME: Biochanin A glucosylglucoside dimalonylated
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$CHROMATOGRAPHY: RETENTION_TIME 427.986 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 779.508
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 283.061
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-001i-0090003000-40457d7c9b74ff8f7ea3
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  283.061 999 999
  284.065 95 95
  285.071 16 16
  325.072 11 11
  469.117 9 9
  487.125 36 36
  488.131 7 7
  531.151 6 6
  571.138 7 7
  589.159 26 26
  590.154 9 9
  607.170 33 33
  608.177 12 12
  631.172 14 14
  632.178 6 6
  649.177 164 164
  650.185 44 44
  651.197 20 20
  691.190 34 34
  692.196 8 8
  693.201 60 60
  694.211 14 14
//

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