MassBank Record: PN000011

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2'-Hydroxygenistein 4',7-O-diglucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000011
RECORD_TITLE: 2'-Hydroxygenistein 4',7-O-diglucoside; 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$NAME: 2'-Hydroxygenistein 4',7-O-diglucoside
CH$NAME: 2'Hydroxygenistein 4',7-O-diglucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.1533848800001
CH$SMILES: OCC5OC(OC1=CC=C(C(O)=C1)C2=COC3=CC(=CC(O)=C3(C2(=O)))OC4OC(CO)C(O)C(O)C4(O))C(O)C(O)C5(O)
CH$IUPAC: InChI=1S/C27H30O16/c28-6-16-20(33)22(35)24(37)26(42-16)40-9-1-2-11(13(30)3-9)12-8-39-15-5-10(4-14(31)18(15)19(12)32)41-27-25(38)23(36)21(34)17(7-29)43-27/h1-5,8,16-17,20-31,33-38H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
CH$LINK: PUBCHEM CID:101644597
CH$LINK: INCHIKEY DGEFYIULIWNIBU-UMUUNPGWSA-N

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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9252-1004.93
AC$CHROMATOGRAPHY: RETENTION_TIME 246.395 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 611.164
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 449.105
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0002-0000900000-2ff607867b72961260b8
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  287.0547 30 30
  449.1111 999 999
  450.1136 131 131
  451.1155 38 38
  611.1719 35 35
  612.1732 8 8
//