ACCESSION: MSBNK-RIKEN-PR100939
RECORD_TITLE: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 177.01881
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-055r-9600000000-ab9e766b7e2e6ca68e24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0044 5.049 33
  65.0418 11.21 74
  67.0193 13.21 87
  68.9981 4.602 30
  75.0246 8.151 54
  77.0404 64.69 427
  79.0197 60.97 402
  81.0352 44.67 295
  82.0074 9.629 63
  89.0397 151.5 999
  91.0192 5.729 38
  93.0346 73.6 485
  95.0125 5.291 35
  103.0186 7.84 52
  104.0265 10.25 68
  105.0347 107.1 706
  107.0140 31.48 208
  109.0303 5.902 39
  121.0292 41.38 273
  131.0141 5.853 39
  133.0288 63.02 416
  149.0237 26.7 176
  177.0188 13.68 90
//