MassBank Record: PN000115

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Kaempferol-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: PN000115
RECORD_TITLE: Kaempferol-7-O-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: 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.7386-1204.73
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 305.628

MS$FOCUSED_ION: BASE_PEAK 285.033
MS$FOCUSED_ION: PRECURSOR_M/Z 447.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0019-0190100000-a75c5d9bae8139a4aa9d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.009 28 28
  151.001 296 296
  152.005 21 21
  164.009 14 14
  213.052 14 14
  229.047 12 12
  241.048 25 25
  257.044 227 227
  258.047 35 35
  284.031 708 708
  285.037 999 999
  286.043 125 125
  287.043 21 21
  412.825 32 32
  413.821 11 11
  447.095 180 180
  448.097 50 50
//