ACCESSION: MSBNK-BS-BS003455
RECORD_TITLE: 3,6,2',3'-Tetrahydroxyflavone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8769-1505.19
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-176a3288e9cd68e3af75
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  149.0237 21 21
  163.0031 18 18
  211.0392 12 12
  227.0338 31 31
  239.0337 54 54
  255.0286 51 51
  257.0442 33 33
  267.0284 13 13
  283.0236 136 136
  284.0272 21 21
  285.0395 999 999
  286.0427 140 140
  287.0442 17 17
  299.0187 190 190
  300.0215 26 26
  301.0329 21 21
  315.0126 17 17
  567.0538 22 22
  569.0695 20 20
  593.0673 23 23
//