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MassBank Record: MSBNK-RIKEN_ReSpect-PT112500

Esculetin, Esculin aglycon, Cichorigenin, 6,7-Dihydroxy-2H-1-benzopyran-2-one, Cichoriin aglycon, 6,7-Dihydroxycoumarin , 6,7-dihydroxy-2-benzopyrone, Aesculetin, 6,7-dihydroxychromen-2-one, Esculetol; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT112500
RECORD_TITLE: Esculetin, Esculin aglycon, Cichorigenin, 6,7-Dihydroxy-2H-1-benzopyran-2-one, Cichoriin aglycon, 6,7-Dihydroxycoumarin , 6,7-dihydroxy-2-benzopyrone, Aesculetin, 6,7-dihydroxychromen-2-one, Esculetol; 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$NAME: Esculetin
CH$NAME: Esculin aglycon
CH$NAME: Cichorigenin
CH$NAME: 6,7-Dihydroxy-2H-1-benzopyran-2-one
CH$NAME: Cichoriin aglycon
CH$NAME: 6,7-Dihydroxycoumarin
CH$NAME: 6,7-dihydroxy-2-benzopyrone
CH$NAME: Aesculetin
CH$NAME: 6,7-dihydroxychromen-2-one
CH$NAME: Esculetol
CH$COMPOUND_CLASS: CLASS1 Phenylpropanoid CLASS2 Coumarin CLASS3 Esculin
CH$FORMULA: C9H6O4
CH$EXACT_MASS: 178.143
CH$SMILES: C1=CC(=O)OC2=CC(=C(C=C21)O)O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
CH$LINK: CAS 305-01-1
CH$LINK: INCHIKEY ILEDWLMCKZNDJK-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$SPLASH: splash10-004i-1900000000-55cc4447de7427b3e5e0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  67.0558 17.88 16
  77.0398 217.8 197
  89.0406 41.6 38
  95.0499 23.76 21
  105.0349 117.0 106
  117.0358 18.4 17
  123.0456 604.3 546
  133.0298 409.6 370
  135.0451 53.17 48
  151.0402 105.9 96
  179.0344 1105.0 999
//

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