MassBank Record: PN000122

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

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

ACCESSION: PN000122
RECORD_TITLE: Isovitexin; 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$NAME: Isovitexin
CH$NAME: Homovitexin
CH$NAME: Saponaretin
CH$NAME: Apigenin-6-C-glucoside
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C21H20O10
CH$EXACT_MASS: 432.105646839999963049194775521755218505859375
CH$SMILES: C1=CC(=CC=C1C2=CC(=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
CH$IUPAC: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
CH$LINK: CAS 29702-25-8
CH$LINK: COMPTOX DTXSID60952152
CH$LINK: INCHIKEY MYXNWGACZJSMBT-VJXVFPJBSA-N
CH$LINK: PUBCHEM CID:162350

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 0.025
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 247.009

MS$FOCUSED_ION: BASE_PEAK 311.05
MS$FOCUSED_ION: PRECURSOR_M/Z 431.091
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-03di-0039000000-f483e8db27b9b3bc7b10
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  161.026 8 8
  239.069 8 8
  268.036 11 11
  269.042 61 61
  270.043 9 9
  281.043 57 57
  282.049 100 100
  283.058 451 451
  284.064 73 73
  285.061 11 11
  293.041 10 10
  295.055 28 28
  309.039 17 17
  311.050 999 999
  312.054 134 134
  313.057 32 32
  314.040 11 11
  323.052 125 125
  324.058 30 30
  325.068 14 14
  341.061 385 385
  342.062 47 47
  343.067 11 11
  349.069 8 8
  353.057 40 40
  355.073 8 8
  365.058 9 9
  383.072 13 13
  413.085 10 10
  431.089 12 12
//