ACCESSION: MSBNK-BS-BS003044
RECORD_TITLE: Taxifolin (3,3',4',5,7-pentahydroxylflavanone); LC-ESI-QTOF; MS2; CE:25 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.07.27)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Taxifolin (3,3',4',5,7-pentahydroxylflavanone)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₇
CH$EXACT_MASS: 304.0583
CH$SMILES: C1(=C(C(=C(C(=C1[C@]2([H])[C@]([H])(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1
CH$LINK: CAS 17654-26-1
CH$LINK: COMPTOX DTXSID8022450
CH$LINK: INCHIKEY CXQWRCVTCMQVQX-LSDHHAIUSA-N
CH$LINK: PUBCHEM CID:439533

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.027
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8839-3005.22
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 269.126 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 301.036
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00fr-0591000000-8c2bb267dbaff0ec8425
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  121.029 128 128
  125.024 583 583
  149.024 114 114
  151.003 195 195
  178.999 87 87
  215.035 84 84
  227.036 212 212
  229.051 100 100
  245.044 89 89
  255.030 284 284
  273.041 999 999
  274.046 140 140
  301.036 238 238
//