ACCESSION: MSBNK-BS-BS003866
RECORD_TITLE: 3,6,2',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.11)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3,6,2',4'-Tetrahydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: C1(=C(C(=C(C(=C1O[H])[H])O[H])C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])O[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H
CH$LINK: INCHIKEY DNISTMYBAOCXPD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:688718

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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.874-1505.15
AC$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 384.6 sec

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

PK$SPLASH: splash10-0udr-0069000000-00196f589ba273f37d57
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  153.0193 83 83
  163.0034 33 33
  255.0292 54 54
  257.0450 37 37
  273.0399 37 37
  283.0244 105 105
  285.0407 635 635
  286.0436 84 84
  299.0200 21 21
  301.0356 999 999
  302.0384 133 133
  303.0400 22 22
  329.0302 200 200
  330.0339 27 27
  603.0786 65 65
  604.0816 23 23
  631.0717 31 31
//