ACCESSION: MSBNK-BS-BS003452
RECORD_TITLE: 3,6,2',3'-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$NAME: 3,6,2',3'-Tetrahydroxyflavone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8804-1505.19
AC$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$FOCUSED_ION: PRECURSOR_M/Z 285.0408
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000j-0590000000-c3da48c2d7bb7dba2ccf
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  121.0296 68 68
  135.0083 88 88
  149.0241 999 999
  150.0276 59 59
  163.0031 97 97
  175.0033 85 85
  211.0390 96 96
  227.0349 367 367
  229.0503 99 99
  239.0348 272 272
  255.0296 206 206
  257.0456 140 140
  267.0304 108 108
  283.0252 90 90
  285.0408 751 751
  286.0438 67 67
//