ACCESSION: MSBNK-BS-BS003034
RECORD_TITLE: 4'-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$NAME: 4'-Hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.0630
CH$SMILES: C1(=C(C(=C2C(=C1[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H
CH$LINK: CAS 4143-63-9
CH$LINK: COMPTOX DTXSID70877680
CH$LINK: INCHIKEY SHGLJXBLXNNCTE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:229016

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 94.8795-3005.43
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 653.733 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 237.0617
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0900000000-216e9e03d44bbd3942e9
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  116.030 3 3
  117.019 2 2
  117.039 999 999
  117.368 2 2
  117.390 2 2
  118.041 111 111
  119.043 6 6
  161.026 1 1
  165.074 1 1
  180.059 2 2
  193.068 4 4
  195.051 2 2
  209.066 6 6
  210.068 1 1
  219.050 3 3
  236.051 2 2
  237.062 95 95
  238.066 11 11
  239.066 1 1
//