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MassBank Record: PN000127

Vitexin; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000127
RECORD_TITLE: Vitexin; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.12.12
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: standard

CH$NAME: Vitexin
CH$NAME: Apigenin-8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.10564683999996
CH$SMILES: OCC1OC(C(O)C(O)C1(O))C=3C(O)=CC(O)=C2C(=O)C=C(OC2=3)C=4C=CC(O)=CC=4
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
CH$LINK: PUBCHEM CID:5280441
CH$LINK: CAS 3681-93-4
CH$LINK: INCHIKEY SGEWCQFRYRRZDC-VPRICQMDSA-N
CH$LINK: COMPTOX DTXSID90190287

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$CHROMATOGRAPHY: RETENTION_TIME 241.981 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 431.092
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 311.052
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-03di-0049000000-c23b79d9b1d089be7f57
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  117.036 14 14
  149.025 12 12
  161.025 12 12
  163.037 12 12
  191.035 12 12
  269.042 30 30
  281.041 22 22
  282.050 18 18
  283.060 484 484
  284.062 84 84
  285.063 12 12
  293.043 16 16
  311.052 999 999
  312.059 134 134
  313.060 22 22
  323.053 39 39
  341.065 63 63
//

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