MassBank Record: PN000018

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Chrysoeriol 7-O-glucoside; ESI-TOF; MS2; CE:15 eV; [M+H]+

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

ACCESSION: PN000018
RECORD_TITLE: Chrysoeriol 7-O-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$NAME: Chrysoeriol 7-O-glucoside
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C22H22O11
CH$EXACT_MASS: 462.11621152399999346016556955873966217041015625
CH$SMILES: COC=1C=C(C=CC=1(O))C2=CC(=O)C3=C(O)C=C(C=C3(O2))OC4OC(CO)C(O)C(O)C4(O)
CH$IUPAC: InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 19993-32-9
CH$LINK: COMPTOX DTXSID20941966
CH$LINK: INCHIKEY GAMYVSCDDLXAQW-MIUGBVLSSA-N
CH$LINK: PUBCHEM CID:11294177

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um
AC$CHROMATOGRAPHY: RETENTION_TIME 334.771

MS$FOCUSED_ION: BASE_PEAK 301.072
MS$FOCUSED_ION: PRECURSOR_M/Z 463.124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0udi-0009000000-817767554ca55c391d66
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  301.0719 999 999
  302.0755 129 129
  303.0793 19 19
  463.1224 18 18
//