ACCESSION: MSBNK-BS-BS003492
RECORD_TITLE: 6,7,3',4'-Tetrahydroxyflavanone; LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0091030000-dcbd52473e99b78d9495
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  241.0502 41 41
  267.0295 33 33
  285.0406 432 432
  286.0438 53 53
  287.0564 999 999
  288.0595 121 121
  289.0606 15 15
  299.0196 23 23
  301.0351 60 60
  303.0512 80 80
  317.0300 35 35
  319.0460 27 27
  571.0904 24 24
  573.1063 144 144
  574.1079 36 36
  575.1227 314 314
  576.1254 86 86
  577.1273 15 15
  585.0717 20 20
  587.0830 15 15
  591.1136 22 22
  601.0652 18 18
  603.0817 23 23
  605.0947 17 17
//