MassBank Record: PN000015

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Genistein 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000015
RECORD_TITLE: Genistein 8-C-glucoside; 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$NAME: Genistein 8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.105646839999963049194775521755218505859375
CH$SMILES: OCC1OC(C(O)C(O)C1(O))C=3C(O)=CC(O)=C2C(=O)C(=COC2=3)C=4C=CC(O)=CC=4
CH$IUPAC: InChI=1S/C21H20O10/c22-6-13-17(27)18(28)19(29)21(31-13)15-12(25)5-11(24)14-16(26)10(7-30-20(14)15)8-1-3-9(23)4-2-8/h1-5,7,13,17-19,21-25,27-29H,6H2/t13-,17-,18+,19-,21+/m1/s1
CH$LINK: CAS 66026-80-0
CH$LINK: COMPTOX DTXSID10415186
CH$LINK: INCHIKEY HIWJJOYYZFELEZ-FFYOZGDPSA-N
CH$LINK: PUBCHEM CID:5281757

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9257-1004.93
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 242.919

MS$FOCUSED_ION: BASE_PEAK 397.089
MS$FOCUSED_ION: PRECURSOR_M/Z 433.116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-00kb-0009500000-26078341f876bb1d4afa
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  217.0502 5 5
  243.0305 5 5
  283.0608 47 47
  284.0641 16 16
  295.0636 14 14
  297.0768 6 6
  311.0597 8 8
  313.0713 279 279
  314.0767 32 32
  315.0777 8 8
  323.0882 11 11
  325.0724 4 4
  337.0738 42 42
  338.0758 6 6
  343.0830 32 32
  344.0872 5 5
  349.0583 6 6
  351.0887 40 40
  352.0878 9 9
  355.0801 20 20
  356.0844 4 4
  367.0828 210 210
  368.0870 28 28
  369.0914 16 16
  379.0815 211 211
  380.0888 28 28
  381.0897 6 6
  397.0938 999 999
  398.0993 114 114
  399.1009 28 28
  415.1056 785 785
  416.1063 108 108
  417.1149 18 18
  433.1159 386 386
  434.1184 62 62
  435.1253 17 17
//