ACCESSION: MSBNK-BS-BS003490
RECORD_TITLE: 6,7,3',4'-Tetrahydroxyflavanone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6,7,3',4'-Tetrahydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0634
CH$SMILES: C1(=C(C=C2C(=C1)OC(CC2=O)C3=CC=C(C(=C3)O)O)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2
CH$LINK: INCHIKEY ZIKILYZOICUSQT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12314367

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.24
AC$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 264 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 287.0565
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-373da9559a2c233b7e2d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  111.0085 16 16
  135.0458 28 28
  151.0042 46 46
  152.0067 6 6
  161.0251 6 6
  177.0197 7 7
  199.0399 11 11
  215.0354 7 7
  223.0388 39 39
  224.0429 11 11
  241.0498 70 70
  242.0547 13 13
  257.0443 6 6
  267.0291 60 60
  268.0336 6 6
  269.0441 5 5
  285.0405 62 62
  285.5689 4 4
  286.0439 17 17
  287.0565 999 999
  288.0595 112 112
  289.0610 20 20
  290.0673 4 4
//