ACCESSION: MSBNK-BS-BS003854
RECORD_TITLE: 3,7,3',4'-Tetrahydroxyflavanone (Fustin); LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8788-1505.19
AC$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$FOCUSED_ION: PRECURSOR_M/Z 287.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0abi-0910000000-faeedcab9c6fde6871a7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  108.0229 63 63
  109.0297 999 999
  110.0332 74 74
  121.0295 313 313
  122.0348 76 76
  123.0450 350 350
  135.0094 451 451
  136.0148 94 94
  137.0260 142 142
  139.0414 73 73
  149.0245 195 195
  150.0306 65 65
  151.0416 131 131
  153.0219 53 53
  160.0167 62 62
  163.0070 102 102
  211.0433 126 126
  224.0496 103 103
  225.0552 173 173
  239.0354 74 74
  241.0522 60 60
//