MassBank Record: PN000052

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Genistein 7-O-glucosylglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000052
RECORD_TITLE: Genistein 7-O-glucosylglucoside; 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$NAME: Genistein 7-O-glucosylglucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C27H30O15
CH$EXACT_MASS: 594.1584702599999445737921632826328277587890625
CH$SMILES: OCC5OC(OC4C(O)C(O)C(OC1=CC(O)=C2C(=O)C(=COC2(=C1))C=3C=CC(O)=CC=3)OC4(CO))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C27H30O15/c28-7-16-20(33)21(34)23(36)27(40-16)42-25-17(8-29)41-26(24(37)22(25)35)39-12-5-14(31)18-15(6-12)38-9-13(19(18)32)10-1-3-11(30)4-2-10/h1-6,9,16-17,20-31,33-37H,7-8H2/t16-,17-,20-,21+,22-,23-,24-,25-,26?,27?/m0/s1
CH$LINK: INCHIKEY XJAZCXFILUKYFS-QYDRELJPSA-N

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: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 119.077

MS$FOCUSED_ION: BASE_PEAK 271.058
MS$FOCUSED_ION: PRECURSOR_M/Z 595.166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-00di-0090300000-2a890fd4aac4121c2be7
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  271.0583 999 999
  272.0638 161 161
  433.1133 431 431
  595.1653 69 69
//