MassBank Record: PN000012

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2'-Hydroxygenistein 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000012
RECORD_TITLE: 2'-Hydroxygenistein 8-C-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+
DATE: 2011.03.18
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico

CH$NAME: 2'-Hydroxygenistein 8-C-glucoside
CH$NAME: 2'-Hydroxygenistein-8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.10056146
CH$SMILES: OCC1OC(C(O)C(O)C1(O))C=3C(O)=CC(O)=C2C(=O)C(=COC2=3)C4=CC=C(O)C=C4(O)
CH$IUPAC: InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1
CH$LINK: INCHIKEY HXZMIYTWLNHLCX-CFVFPOCXSA-N

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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.95
AC$CHROMATOGRAPHY: RETENTION_TIME 223.831 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 449.111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 413.08
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-01qa-0004900000-0052aaa3961ec85eff49
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  287.0529 6 6
  299.0582 49 49
  300.0615 9 9
  311.0574 13 13
  329.0684 238 238
  330.0718 36 36
  331.0762 9 9
  339.0793 9 9
  341.0696 8 8
  353.0703 173 173
  354.0716 31 31
  355.0798 7 7
  359.0790 97 97
  360.0835 22 22
  365.0654 18 18
  367.0849 79 79
  368.0855 14 14
  371.0735 38 38
  372.0781 9 9
  383.0802 268 268
  384.0830 54 54
  385.0948 16 16
  395.0794 249 249
  396.0821 44 44
  397.0869 10 10
  413.0889 999 999
  414.0897 157 157
  415.0994 38 38
  431.1002 874 874
  432.1023 141 141
  433.1036 31 31
  449.1096 505 505
  450.1111 93 93
  451.1197 17 17
//