MassBank Record: PN000114

Home Search Record Index

Kaempferol-7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000114
RECORD_TITLE: Kaempferol-7-O-glucoside; ESI-TOF; MS2; CE:15 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: standard

CH$NAME: Kaempferol-7-O-glucoside
CH$NAME: Populnin
CH$COMPOUND_CLASS: Natural Product; flavonol
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.1005614599999944402952678501605987548828125
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
CH$LINK: CAS 16290-07-6
CH$LINK: INCHIKEY YPWHZCPMOQGCDQ-HMGRVEAOSA-N
CH$LINK: PUBCHEM CID:10095180

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: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 304.533

MS$FOCUSED_ION: BASE_PEAK 287.048
MS$FOCUSED_ION: PRECURSOR_M/Z 449.104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-000i-0090000000-946ff4978dba15109d39
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  287.0515 999 999
  288.0555 113 113
  289.0574 15 15
//