ACCESSION: MSBNK-BS-BS003045
RECORD_TITLE: Taxifolin (3,3',4',5,7-pentahydroxylflavanone); LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.08.01)
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8787-3005.4
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 268.48 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 301.044
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0fk9-0393000000-2ad9cdbeaebe4832addf
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  125.0281 352 352
  137.0294 21 21
  149.0282 41 41
  151.0081 79 79
  152.0152 20 20
  153.0247 38 38
  175.0463 21 21
  177.0240 36 36
  179.0036 61 61
  215.0423 43 43
  217.0564 21 21
  227.0407 30 30
  229.0577 28 28
  241.0572 32 32
  245.0518 23 23
  255.0375 77 77
  257.0529 27 27
  259.0683 47 47
  273.0483 999 999
  274.0519 87 87
  275.0635 56 56
  283.0328 22 22
  285.0482 220 220
  286.0533 20 20
  301.0442 649 649
  302.0465 60 60
  303.0572 17 17
//