ACCESSION: MSBNK-BS-BS003449
RECORD_TITLE: 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
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$FOCUSED_ION: PRECURSOR_M/Z 285.0394
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0950000000-e1fdc98d1f0a1d16dfff
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.0152 52 52
  119.0143 75 75
  121.0299 999 999
  122.0350 107 107
  135.0093 386 386
  149.0253 170 170
  163.0048 127 127
  182.0348 56 56
  183.0441 185 185
  199.0397 58 58
  210.0308 88 88
  211.0401 101 101
  213.0528 59 59
  226.0287 84 84
  227.0348 173 173
  228.0405 68 68
  229.0499 273 273
  239.0337 138 138
  240.0426 79 79
  241.0513 61 61
  255.0291 61 61
  257.0464 66 66
  285.0394 71 71
//