MassBank Record: PN000019

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Luteone 4',7-O-diglucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000019
RECORD_TITLE: Luteone 4',7-O-diglucoside; 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$NAME: Luteone 4',7-O-diglucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C32H38O16
CH$EXACT_MASS: 678.215985135999972044373862445354461669921875
CH$SMILES: C1=CC(=CC(=C1C3=COC2=CC(=C(C(=C2C3=O)O)CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
CH$IUPAC: InChI=1S/C32H38O16/c1-12(2)3-5-15-18(46-32-30(43)28(41)26(39)21(10-34)48-32)8-19-22(23(15)36)24(37)16(11-44-19)14-6-4-13(7-17(14)35)45-31-29(42)27(40)25(38)20(9-33)47-31/h3-4,6-8,11,20-21,25-36,38-43H,5,9-10H2,1-2H3/t20-,21-,25-,26-,27+,28+,29-,30-,31-,32-/m1/s1
CH$LINK: INCHIKEY JVOLPASYNIPHBV-HCSHWHRSSA-N

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.741-1204.75
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 332.692

MS$FOCUSED_ION: BASE_PEAK 515.161
MS$FOCUSED_ION: PRECURSOR_M/Z 677.211
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-014i-0002090000-9606a08bdf9705c362ee
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  353.105 315 315
  515.162 999 999
  516.167 262 262
//