MassBank Record: PN000016

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Chrysoeriol 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: PN000016
RECORD_TITLE: Chrysoeriol 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$NAME: Scoparin
CH$NAME: Chrysoeriol 8-C-glucoside
CH$NAME: 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 8-C-beta-D-Glucopyranosylchrysoeriol
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C22H22O11
CH$EXACT_MASS: 462.11621152399999346016556955873966217041015625
CH$SMILES: COC1=C(C=CC(=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C22H22O11/c1-31-14-4-8(2-3-9(14)24)13-6-12(27)16-10(25)5-11(26)17(21(16)32-13)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-26,28-30H,7H2,1H3/t15-,18-,19+,20-,22+/m1/s1
CH$LINK: CAS 301-16-6
CH$LINK: INCHIKEY YXHFXGHAELQJGK-PGPONNFDSA-N
CH$LINK: PUBCHEM CID:20055255

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: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9266-1004.95
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 277.095

MS$FOCUSED_ION: BASE_PEAK 427.105
MS$FOCUSED_ION: PRECURSOR_M/Z 463.125
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-002b-0003900000-423192baa65d1fc9ca34
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  313.0706 43 43
  325.0714 11 11
  343.0835 259 259
  344.0892 52 52
  345.0891 8 8
  353.0988 45 45
  355.0845 20 20
  367.0830 225 225
  368.0855 43 43
  373.0953 136 136
  374.0994 20 20
  379.0839 16 16
  381.1029 83 83
  382.1034 23 23
  385.0964 41 41
  397.0956 258 258
  398.1012 52 52
  399.1004 18 18
  409.0939 204 204
  410.0969 41 41
  411.1090 9 9
  427.1053 999 999
  428.1115 139 139
  429.1129 22 22
  445.1166 999 999
  446.1180 181 181
  447.1299 41 41
  463.1264 634 634
  464.1315 101 101
  465.1357 25 25
//