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MassBank Record: PN000008

Chrysoeriol; ESI-TOF; MS2; CE:25 eV; [M-H]-

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

ACCESSION: PN000008
RECORD_TITLE: Chrysoeriol; ESI-TOF; MS2; CE:25 eV; [M-H]-
DATE: 2011.12.12
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1200
AC$CHROMATOGRAPHY: RETENTION_TIME 452.612 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 299.052
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: BASE_PEAK 256.034
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0a59-0390000000-2ec674935b9c664e6e23
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  107.012 143 143
  132.016 55 55
  133.027 79 79
  134.037 106 106
  151.003 288 288
  152.010 52 52
  183.042 106 106
  187.039 53 53
  188.044 63 63
  199.035 100 100
  200.045 106 106
  211.041 142 142
  227.034 362 362
  228.037 74 74
  255.029 314 314
  256.034 999 999
  257.040 106 106
  283.022 70 70
  284.028 597 597
  285.034 123 123
//

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