ACCESSION: MSBNK-BS-BS003856
RECORD_TITLE: 3,7,3',4'-Tetrahydroxyflavanone (Fustin); LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8834-1505.26
AC$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 226.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 285.0385
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0960000000-19057cfec7c79b016a55
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  109.0287 999 999
  121.0282 202 202
  123.0309 303 303
  135.0080 490 490
  136.0156 89 89
  137.0230 249 249
  149.0244 613 613
  150.0315 77 77
  151.0392 213 213
  153.0181 116 116
  160.0153 78 78
  163.0029 642 642
  164.0082 73 73
  165.0194 84 84
  177.0193 65 65
  224.0495 83 83
  225.0550 707 707
  227.0347 72 72
  239.0335 140 140
  241.0506 120 120
  243.0597 62 62
  257.0459 98 98
  259.0616 697 697
  260.0623 93 93
  267.0317 81 81
  269.0447 662 662
  270.0445 79 79
  285.0385 132 132
  287.0540 202 202
//