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MassBank Record: PN000007

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

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

ACCESSION: PN000007
RECORD_TITLE: Chrysoeriol; ESI-TOF; MS2; CE:15 eV; [M+H]+
DATE: 2011.03.19
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: lupinus_mexico

CH$NAME: Chrysoeriol
CH$NAME: 5,7-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone
CH$NAME: 3'-Methoxyapigenin
CH$COMPOUND_CLASS: Natural Product; flavone
CH$FORMULA: C16H12O6
CH$EXACT_MASS: 300.06338810399996
CH$SMILES: COC1=CC(=CC=C1(O))C2=CC(=O)C3=C(O)C=C(O)C=C3(O2)
CH$IUPAC: InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
CH$LINK: PUBCHEM CID:5280666
CH$LINK: CAS 491-71-4
CH$LINK: INCHIKEY SCZVLDHREVKTSH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60197687

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$MASS_SPECTROMETRY: PEAK_WIDTH 0.023
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44.9269-1004.95
AC$CHROMATOGRAPHY: RETENTION_TIME 457.312 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 301.069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 258.044
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0a4i-0090000000-d09c9acd5c6c18bab129
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  152.0110 5 5
  153.0171 112 112
  154.0233 5 5
  184.0455 7 7
  188.0434 5 5
  201.0510 9 9
  212.0478 5 5
  229.0475 152 152
  230.0565 17 17
  257.0426 63 63
  258.0502 999 999
  259.0555 97 97
  260.0560 17 17
  286.0448 95 95
  287.0549 13 13
//

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