MassBank Record: PN000117

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2'-Hydroxygenistein-7-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000117
RECORD_TITLE: 2'-Hydroxygenistein-7-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.03.20
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: standard

CH$NAME: 2'-Hydroxygenistein-7-O-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.10056146
CH$SMILES: C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-11(17(16)26)10-2-1-8(23)3-12(10)24/h1-5,7,15,18-25,27-29H,6H2/t15-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 137351-12-3
CH$LINK: PUBCHEM CID:10275537
CH$LINK: INCHIKEY VYYHGKQKCBDQKO-CMWLGVBASA-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 44.7387-1204.73
AC$CHROMATOGRAPHY: RETENTION_TIME 234.02 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 447.096
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 412.828
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-03ei-0090700000-586db637e5a3bbbabaa4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  284.031 880 880
  285.038 906 906
  412.828 999 999
  413.820 275 275
  414.816 239 239
//