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MassBank Record: MSBNK-IPB_Halle-PN000021

Biochanin A 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: MSBNK-IPB_Halle-PN000021
RECORD_TITLE: Biochanin A 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$NAME: Biochanin A 8-C-glucoside
CH$COMPOUND_CLASS: Natural Product; isoflavone
CH$FORMULA: C22H22O10
CH$EXACT_MASS: 446.12129690399996
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)11-8-31-21-15(17(11)26)12(24)6-13(25)16(21)22-20(29)19(28)18(27)14(7-23)32-22/h2-6,8,14,18-20,22-25,27-29H,7H2,1H3/t14-,18-,19+,20-,22?/m1/s1
CH$LINK: INCHIKEY ZLFFEHIHCGIVET-HOSHUCMYSA-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$MASS_SPECTROMETRY: PEAK_WIDTH 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9257-1004.93
AC$CHROMATOGRAPHY: RETENTION_TIME 323.321 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 447.133
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 411.113
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-03fr-0003900000-1008140bd70a0999a98e
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  135.0453 3 3
  217.0569 2 2
  243.0306 2 2
  285.0783 3 3
  297.0774 28 28
  298.0833 3 3
  309.0732 7 7
  310.0779 2 2
  325.0838 3 3
  327.0895 157 157
  328.0929 24 24
  329.0970 3 3
  337.1033 7 7
  339.0922 3 3
  351.0879 144 144
  352.0937 24 24
  353.0919 4 4
  355.0880 2 2
  357.0987 89 89
  358.1022 15 15
  359.1106 2 2
  363.0917 8 8
  364.0885 2 2
  365.1038 68 68
  366.1101 12 12
  367.1092 2 2
  369.0993 28 28
  370.1115 5 5
  371.1085 1 1
  375.0857 4 4
  381.0994 217 217
  382.1022 37 37
  383.1137 12 12
  384.1190 2 2
  385.1024 1 1
  387.1106 2 2
  393.0997 192 192
  394.1042 29 29
  395.1101 5 5
  399.1107 5 5
  401.1210 1 1
  411.1110 999 999
  412.1129 155 155
  413.1176 23 23
  414.1158 3 3
  429.1221 868 868
  430.1254 143 143
  431.1294 22 22
  432.1311 3 3
  447.1328 485 485
  448.1381 64 64
  449.1385 16 16
  450.1463 2 2
//

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