ACCESSION: MSBNK-RIKEN-PR100474
RECORD_TITLE: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 6,7-Dihydroxycoumarin
CH$NAME: Esculetin
CH$NAME: Cichorigenin
CH$NAME: Aesculetin
CH$NAME: 6,7-dihydroxy-2-benzopyrone
CH$NAME: Esculetol
CH$NAME: Cichoriin aglycon
CH$NAME: 6,7-Dihydroxy-2H-1-benzopyran-2-one
CH$NAME: Esculin aglycon
CH$COMPOUND_CLASS: Coumarins
CH$FORMULA: C₉H₆O₄
CH$EXACT_MASS: 178.02661
CH$SMILES: O=C(C=2)Oc(c1)c(C2)cc(O)c(O)1
CH$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: CHEMSPIDER 4444764
CH$LINK: KEGG C09263
CH$LINK: KNAPSACK C00002471
CH$LINK: PUBCHEM CID:5281416
CH$LINK: INCHIKEY ILEDWLMCKZNDJK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3075383

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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 117 106
  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 999
//