ACCESSION: MSBNK-IPB_Halle-PN000014
RECORD_TITLE: Genistein 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$NAME: Genistein 8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C₂₁H₂₀O₁₀
CH$EXACT_MASS: 432.10564683999996
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
CH$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$LINK: PUBCHEM CID:5281757
CH$LINK: CAS 66026-80-0
CH$LINK: INCHIKEY HIWJJOYYZFELEZ-FFYOZGDPSA-N
CH$LINK: COMPTOX DTXSID10415186

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 44.7404-1204.74
AC$CHROMATOGRAPHY: RETENTION_TIME 254.12 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 431.103
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 311.049
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-03di-0049000000-e0cbd8f4795e381ec9ce
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  117.038 12 12
  149.021 10 10
  159.044 5 5
  161.023 11 11
  163.040 7 7
  173.023 5 5
  191.032 13 13
  203.036 5 5
  268.042 7 7
  269.049 19 19
  281.049 18 18
  282.056 11 11
  283.061 539 539
  284.064 58 58
  285.067 8 8
  293.046 19 19
  295.059 5 5
  309.038 7 7
  311.056 999 999
  312.061 133 133
  313.064 21 21
  314.049 5 5
  323.056 36 36
  324.058 8 8
  341.068 52 52
  342.069 9 9
  431.099 13 13
//