ACCESSION: MSBNK-BS-BS003448
RECORD_TITLE: 3,6,3',4'-Tetrahydroxyflavone; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$FOCUSED_ION: PRECURSOR_M/Z 285.0406
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0290000000-9582cb729e6e264dd37d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  121.0298 297 297
  122.0323 28 28
  135.0088 240 240
  149.0256 49 49
  163.0039 335 335
  183.0437 66 66
  199.0419 23 23
  211.0391 74 74
  213.0502 27 27
  226.0275 38 38
  227.0348 334 334
  228.0394 83 83
  229.0503 232 232
  239.0345 558 558
  240.0387 169 169
  241.0491 101 101
  255.0297 240 240
  256.0342 31 31
  257.0462 220 220
  258.0499 24 24
  283.0245 257 257
  284.0267 57 57
  285.0406 999 999
  286.0451 141 141
//