ACCESSION: MSBNK-BS-BS003022
RECORD_TITLE: 3-Hydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.08.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-Hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.0630
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])[H])[H])[H])O[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
CH$LINK: CAS 577-85-5
CH$LINK: COMPTOX DTXSID4060365
CH$LINK: INCHIKEY HVQAJTFOCKOKIN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11349

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 0.021
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8747-3005.28
AC$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 992.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-cfa015b97699d9b8d3a9
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  180.0584 17 17
  181.0664 34 34
  197.0612 38 38
  209.0611 24 24
  237.0563 999 999
  238.0590 110 110
  239.0627 18 18
  295.0091 11 11
  305.0440 30 30
  338.9964 25 25
  367.0130 30 30
//