MassBank Record: PN000013

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2'-Hydroxygenistein 8-C-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000013
RECORD_TITLE: 2'-Hydroxygenistein 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$NAME: 2'-Hydroxygenistein 8-C-glucoside
CH$NAME: 2'-Hydroxygenistein-8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.10056146
CH$SMILES: OCC1OC(C(O)C(O)C1(O))C=3C(O)=CC(O)=C2C(=O)C(=COC2=3)C4=CC=C(O)C=C4(O)
CH$IUPAC: InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1
CH$LINK: INCHIKEY HXZMIYTWLNHLCX-CFVFPOCXSA-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$MASS_SPECTROMETRY: PEAK_WIDTH 0.023
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7404-1204.74
AC$CHROMATOGRAPHY: RETENTION_TIME 224.968 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 447.097
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 327.047
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-004i-0029000000-883c90aca60b9d6963df
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  284.0341 35 35
  285.0447 83 83
  297.0398 160 160
  298.0444 54 54
  299.0524 139 139
  327.0510 999 999
  328.0564 157 157
  329.0515 28 28
  339.0540 51 51
  357.0629 388 388
  358.0656 88 88
  359.0672 30 30
  369.0602 53 53
//