MassBank Record: PR100938



 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100938
RECORD_TITLE: 6,7-Dihydroxycoumarin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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
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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 CH3CN(0.1%HCOOH)/ 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 //