ACCESSION: MSBNK-BS-BS003820
RECORD_TITLE: 3',4',7,8-Tetrahydroxyflavanone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3',4',7,8-Tetrahydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.0634
CH$SMILES: C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
CH$IUPAC: InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1
CH$LINK: INCHIKEY ZPVNWCMRCGXRJD-ZDUSSCGKSA-N
CH$LINK: PUBCHEM CID:91196552

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 0.013
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8814-1505.26
AC$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 262.2 sec

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

PK$SPLASH: splash10-000i-0091030000-54ddff7529622757877c
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  283.0259 55 55
  284.0285 9 9
  285.0418 759 759
  286.0450 95 95
  287.0574 999 999
  288.0606 118 118
  289.0625 12 12
  301.0361 54 54
  303.0517 79 79
  304.0558 9 9
  319.0468 48 48
  331.0471 22 22
  333.0628 39 39
  571.0892 26 26
  573.1053 258 258
  574.1088 71 71
  575.1205 311 311
  576.1243 82 82
  577.1273 14 14
  597.1017 14 14
  621.1263 12 12
  863.1887 12 12
//