MassBank Record: BS003109



 2,6-Dihydroxyacetophenone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003109
RECORD_TITLE: 2,6-Dihydroxyacetophenone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.04)
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$NAME: 2,6-Dihydroxyacetophenone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C8H8O3 CH$EXACT_MASS: 152.0473 CH$SMILES: C(C(=O)C1=C(C(=C(C(=C1O[H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 CH$LINK: INCHIKEY YPTJKHVBDCRKNF-UHFFFAOYSA-N CH$LINK: CAS 699-83-2 CH$LINK: COMPTOX DTXSID00220185
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8808-3005.49 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 373.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0900000000-afca75e5da74cd4bcb42 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 109.029 27 27 133.029 31 31 135.008 96 96 151.040 999 999 152.043 74 74 //

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