ACCESSION: MSBNK-BS-BS003573
RECORD_TITLE: 5,8-Dihydroxyflavanone; 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$NAME: 5,8-Dihydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₄
CH$EXACT_MASS: 256.0736
CH$SMILES: C1=CC(=C2C(=C1O)OC(CC2=O)C3=CC=CC=C3)O
CH$IUPAC: InChI=1S/C15H12O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2
CH$LINK: INCHIKEY JJRIYFGZKRETII-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:129685457

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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.24
AC$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 750 sec

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

PK$SPLASH: splash10-0zfr-0190000000-806d108d098fcf94a868
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  112.9855 180 180
  174.9561 128 128
  235.9261 152 152
  242.9435 175 175
  248.9603 162 162
  253.0507 999 999
  254.0549 153 153
  255.0666 769 769
  256.0698 112 112
  666.0223 138 138
  1076.2064 100 100
//