ACCESSION: MSBNK-BS-BS003575
RECORD_TITLE: 6-Hydroxyflavanone; LC-ESI-QTOF; MS2; CE:20 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$NAME: 6-Hydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₂O₃
CH$EXACT_MASS: 240.0786
CH$SMILES: C1(C(OC2=C(C1=O)C(=C(C(=C2[H])[H])O[H])[H])(C3=C(C(=C(C(=C3[H])[H])[H])[H])[H])[H])([H])[H]
CH$IUPAC: InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
CH$LINK: CAS 4250-77-5
CH$LINK: COMPTOX DTXSID1022429
CH$LINK: INCHIKEY XYHWPQUEOOBIOW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2734580

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.01
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8816-1505.21
AC$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 781.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 239.0693
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-052r-0940000000-488248e76f811da01239
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0129 307 307
  108.0215 999 999
  109.0248 139 139
  135.0081 741 741
  136.0126 121 121
  195.0813 207 207
  197.0581 124 124
  211.0735 173 173
  221.0577 178 178
  239.0693 710 710
  240.0747 116 116
//