ACCESSION: MSBNK-BS-BS003109
RECORD_TITLE: 2,6-Dihydroxyacetophenone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.04)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$LINK: CAS 699-83-2
CH$LINK: COMPTOX DTXSID00220185
CH$LINK: INCHIKEY YPTJKHVBDCRKNF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69687

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
//