ACCESSION: MSBNK-RIKEN-PR100938
RECORD_TITLE: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 177.01881
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-1900000000-c1c544e7e6908455b35a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0411 104.4 36
  79.0206 37.56 13
  81.0363 97.67 33
  89.0412 368.8 126
  93.0361 120.7 41
  105.0357 581 198
  107.0145 89.89 31
  121.0304 95.72 33
  133.0306 903.3 308
  149.0251 173.6 59
  177.0188 2929 999
  177.2365 43.26 15
  177.3530 123 42
  178.0287 31.1 11
//