ACCESSION: MSBNK-BS-BS003450
RECORD_TITLE: 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3,6,3',4'-Tetrahydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: C1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C(=C3)O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
CH$LINK: INCHIKEY BXPBSBBFPNTFFT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:667581

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8814-1505.25
AC$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 406.8 sec

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

PK$SPLASH: splash10-0f80-0094010000-eb03d3d214f0edb26d73
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  239.0358 13 13
  283.0253 610 610
  284.0284 68 68
  285.0408 999 999
  286.0440 125 125
  287.0453 15 15
  299.0191 16 16
  301.0358 739 739
  302.0388 90 90
  303.0408 12 12
  315.0133 12 12
  317.0307 23 23
  319.0462 25 25
  569.0756 39 39
  570.0795 12 12
  571.0922 139 139
  572.0949 34 34
  585.0712 15 15
  587.0887 38 38
  603.0835 64 64
  604.0850 19 19
  621.0910 11 11
  857.1465 20 20
//