ACCESSION: MSBNK-BS-BS003104
RECORD_TITLE: 2,4-Dihydroxyacetophenone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 2,4-Dihydroxyacetophenone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.0473
CH$SMILES: C(C(=O)C1=C(C(=C(C(=C1[H])[H])O[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
CH$LINK: CAS 89-84-9
CH$LINK: COMPTOX DTXSID4058998
CH$LINK: INCHIKEY SULYEHHGGXARJS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6990

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 0.032
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8776-3005.38
AC$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 298.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 151.044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0900000000-637e6febb080916d6386
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.053 367 367
  108.025 106 106
  109.032 999 999
  110.035 58 58
  133.033 67 67
  135.012 539 539
  136.018 59 59
  151.044 530 530
  152.047 58 58
  153.026 124 124
//