ACCESSION: MSBNK-BS-BS003591
RECORD_TITLE: 8-Hydroxy-5-methoxyflavanone; 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$NAME: 8-Hydroxy-5-methoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₄O₄
CH$EXACT_MASS: 270.0892
CH$SMILES: C1=CC(OC)=C2C(=C1O)OC(CC2=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H14O4/c1-19-13-8-7-11(17)16-15(13)12(18)9-14(20-16)10-5-3-2-4-6-10/h2-8,14,17H,9H2,1H3
CH$LINK: INCHIKEY QKKLESZITVHFQP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:133052632

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8818-1505.22
AC$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 576 sec

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

PK$SPLASH: splash10-014i-0090000000-6b1d79a62327427dc645
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  210.0687 5 5
  225.0918 31 31
  226.0945 5 5
  237.0551 11 11
  238.0601 3 3
  239.0704 4 4
  254.0582 30 30
  255.0611 5 5
  269.0823 999 999
  270.0853 124 124
  271.0877 12 12
  337.0691 4 4
  539.1730 13 13
  540.1756 4 4
  561.1558 22 22
  562.1576 7 7
  1132.2657 25 25
  1133.2693 19 19
  1134.2715 6 6
//