ACCESSION: MSBNK-BS-BS003453
RECORD_TITLE: 3,6,2',3'-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$NAME: 3,6,2',3'-Tetrahydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: C1=C(C=C2C(=C1)OC(=C(C2=O)O)C3=CC=CC(=C3O)O)O
CH$IUPAC: InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H
CH$LINK: COMPTOX DTXSID90350980
CH$LINK: INCHIKEY KQRPHHDERPYSPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:688828

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 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.19
AC$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 475.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 285.04
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0910000000-188e0e31124ef10c9450
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  108.0218 48 48
  109.0283 41 41
  119.0146 34 34
  121.0295 196 196
  122.0313 17 17
  131.0130 17 17
  135.0090 82 82
  143.0498 22 22
  147.0079 28 28
  148.0158 18 18
  149.0242 999 999
  150.0271 64 64
  155.0504 23 23
  163.0027 45 45
  164.0116 19 19
  175.0026 22 22
  182.0373 18 18
  183.0447 38 38
  199.0399 30 30
  210.0322 16 16
  211.0390 49 49
  227.0346 95 95
  229.0514 34 34
  239.0330 43 43
  255.0300 17 17
  257.0468 20 20
  267.0285 19 19
//