ACCESSION: MSBNK-IPB_Halle-PN000022
RECORD_TITLE: Biochanin A 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$NAME: Biochanin A 8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C₂₂H₂₂O₁₀
CH$EXACT_MASS: 446.121296904
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)11-8-31-21-15(17(11)26)12(24)6-13(25)16(21)22-20(29)19(28)18(27)14(7-23)32-22/h2-6,8,14,18-20,22-25,27-29H,7H2,1H3/t14-,18-,19+,20-,22?/m1/s1
CH$LINK: INCHIKEY ZLFFEHIHCGIVET-HOSHUCMYSA-N

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 44.7409-1204.75
AC$CHROMATOGRAPHY: RETENTION_TIME 334.467 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 445.118
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 325.074
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-004i-0049000000-c8fe6ddd06099e80103e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  149.028 21 21
  179.031 4 4
  217.053 4 4
  257.081 5 5
  281.059 7 7
  282.053 358 358
  283.057 55 55
  284.061 9 9
  297.077 196 196
  298.083 29 29
  307.060 16 16
  310.042 6 6
  325.071 999 999
  326.074 131 131
  327.082 16 16
  337.071 18 18
  355.084 40 40
  356.087 7 7
  367.083 8 8
  445.116 15 15
//