ACCESSION: MSBNK-BS-BS003017
RECORD_TITLE: 6-Hydroxyflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.08.01)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6-Hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.0630
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])O[H])[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
CH$LINK: CAS 6665-83-4
CH$LINK: COMPTOX DTXSID8022327
CH$LINK: INCHIKEY GPZYYYGYCRFPBU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:72279

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8811-3005.48
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 749.932 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 237.0603
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0006-0930000000-9a5e9a8c9af42c465df1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  95.016 14 14
  101.042 280 280
  102.045 29 29
  107.016 71 71
  108.022 13 13
  125.027 29 29
  127.059 46 46
  135.012 49 49
  152.066 25 25
  153.074 72 72
  154.080 12 12
  160.019 32 32
  165.075 164 164
  166.078 27 27
  167.053 19 19
  171.084 17 17
  180.062 146 146
  181.069 121 121
  182.072 24 24
  193.070 999 999
  194.073 93 93
  195.051 20 20
  197.061 18 18
  207.048 13 13
  208.057 321 321
  209.064 171 171
  210.068 21 21
  235.045 66 66
  236.052 82 82
  237.060 119 119
  238.063 18 18
//