ACCESSION: MSBNK-BS-BS003853
RECORD_TITLE: 3,7,3',4'-Tetrahydroxyflavanone (Fustin); LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.09)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Fustin
CH$NAME: 2,3-Dihydrofisetin
CH$NAME: (2R,3R)-Rel-2-(3,4-dihydroxyphenyl)-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one
CH$NAME: 3,7,3',4'-Tetrahydroxyflavanone
CH$NAME: Dihydrofisetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.06339
CH$SMILES: C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
CH$LINK: CAS 20725-03-5
CH$LINK: INCHIKEY FNUPUYFWZXZMIE-LSDHHAIUSA-N
CH$LINK: PUBCHEM CID:5317435

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8786-1505.19
AC$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 228 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 287.0565
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-be512a88a8b8e01ae667
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  163.0041 44 44
  257.0455 22 22
  259.0614 197 197
  260.0644 35 35
  269.0460 331 331
  270.0478 38 38
  285.0408 596 596
  286.0444 89 89
  287.0565 999 999
  288.0601 109 109
//