MassBank Record: BS003290



 6,8-Dimethyl-4-hydroxycoumarin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003290
RECORD_TITLE: 6,8-Dimethyl-4-hydroxycoumarin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.01.10)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 6,8-Dimethyl-4-hydroxycoumarin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C11H10O3 CH$EXACT_MASS: 190.0630 CH$SMILES: C(C=1C(=C(C([H])([H])[H])C=2OC(=O)C(=C(O[H])C2C1[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C11H10O3/c1-6-3-7(2)11-8(4-6)9(12)5-10(13)14-11/h3-5,12H,1-2H3 CH$LINK: INCHIKEY HVHIQQVTLCUBKA-UHFFFAOYSA-N CH$LINK: CAS 55004-76-7 CH$LINK: COMPTOX DTXSID90716148
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8744-1505.11 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 669 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 189.056 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0900000000-3f0febd80a7c4fc1ddb1 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 145.0661 999 999 146.0693 64 64 189.0560 257 257 190.0591 23 23 //

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