ACCESSION: MSBNK-BS-BS003046
RECORD_TITLE: Taxifolin (3,3',4',5,7-pentahydroxylflavanone); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.07.02)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0072
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$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 272.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0019000000-f4c2db21ffbf7fdec0ec
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  125.0235 8 8
  151.0028 5 5
  153.0179 3 3
  177.0184 7 7
  178.9978 5 5
  215.0336 4 4
  217.0497 3 3
  227.0338 2 2
  229.0493 3 3
  233.0445 2 2
  241.0489 2 2
  255.0289 6 6
  257.0437 6 6
  259.0598 14 14
  260.0634 2 2
  273.0395 77 77
  274.0424 12 12
  275.0545 20 20
  276.0582 3 3
  283.0235 4 4
  285.0395 78 78
  286.0425 13 13
  301.0349 999 999
  302.0379 133 133
  303.0481 70 70
  304.0519 11 11
  319.0449 30 30
  320.0477 5 5
  325.0315 8 8
  387.0019 2 2
  603.0751 6 6
//