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MassBank Record: PT112490

Daphnetin, 7,8-dihydroxychromen-2-one, Daphnetol, 7,8-Dihydroxycoumarin; LC-ESI-QTOF; MS2

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

ACCESSION: PT112490
RECORD_TITLE: Daphnetin, 7,8-dihydroxychromen-2-one, Daphnetol, 7,8-Dihydroxycoumarin; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Daphnetin
CH$NAME: 7,8-dihydroxychromen-2-one
CH$NAME: Daphnetol
CH$NAME: 7,8-Dihydroxycoumarin
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Daphnetol
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.143
CH$SMILES: C1=CC(=C(C2=C1C=CC(=O)O2)O)O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
CH$LINK: CAS 486-35-1
CH$LINK: INCHIKEY ATEFPOUAMCWAQS-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 179.03441

PK$SPLASH: splash10-004i-1900000000-da81cfbaf3257368b655
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  77.0404 209.8 245
  89.0406 53.67 63
  105.0353 142.7 167
  123.0452 157.1 184
  133.03 406.9 476
  135.0449 68.33 80
  179.0344 854.4 999
//

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