MassBank Record: PN000124

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Kaempferol-3-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: PN000124
RECORD_TITLE: Kaempferol-3-O-glucoside; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.12.11
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: standard

CH$NAME: kaempferol-3-O-glucoside
CH$NAME: Astragalin, trifolin
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)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS 480-10-4
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-QSOFNFLRSA-N
CH$LINK: PUBCHEM CID:5282102

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 286.511

MS$FOCUSED_ION: BASE_PEAK 284.029
MS$FOCUSED_ION: PRECURSOR_M/Z 447.085
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-001i-0090000000-080f497a38accc845305
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  151.004 10 10
  227.033 99 99
  228.037 13 13
  229.045 12 12
  255.028 222 222
  256.032 81 81
  257.042 13 13
  284.029 999 999
  285.034 309 309
  286.040 34 34
  327.046 7 7
  447.086 118 118
  448.087 20 20
  449.091 5 5
//