ACCESSION: MSBNK-BS-BS003101
RECORD_TITLE: 5-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$NAME: 5-Hydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₃
CH$EXACT_MASS: 238.0630
CH$SMILES: C1(=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3O[H])[H])[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
CH$LINK: CAS 491-78-1
CH$LINK: COMPTOX DTXSID90197690
CH$LINK: INCHIKEY IYBLVRRCNVHZQJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:68112

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8746-3005.27
AC$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 1089 sec

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

PK$SPLASH: splash10-000i-0091300000-17f56b4a47fb7d35624e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  112.987 33 33
  146.962 15 15
  174.955 43 43
  237.057 999 999
  238.060 147 147
  239.062 13 13
  242.944 33 33
  265.150 12 12
  305.044 75 75
  306.048 15 15
  310.931 13 13
  316.947 18 18
  325.991 18 18
  342.979 15 15
  367.014 40 40
  368.014 16 16
  378.922 15 15
  382.988 15 15
  431.959 13 13
  481.128 37 37
  482.135 12 12
  497.102 312 312
  498.106 82 82
  499.109 29 29
  559.073 22 22
  560.075 12 12
  751.128 67 67
  752.132 40 40
  757.144 21 21
  819.113 13 13
  1011.177 18 18
//