ACCESSION: MSBNK-BS-BS003582
RECORD_TITLE: 3',4'-Dimethoxy-7-hydroxyflavanone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3',4'-Dimethoxy-7-hydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₄O₅
CH$EXACT_MASS: 298.0841
CH$SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O)OC
CH$IUPAC: InChI=1S/C17H14O5/c1-20-14-6-3-10(7-17(14)21-2)15-9-13(19)12-5-4-11(18)8-16(12)22-15/h3-9,18H,1-2H3
CH$LINK: INCHIKEY MEDOAKSPIIOKFU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5378518
CH$LINK: COMPTOX DTXSID50187153

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 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.882-1505.22
AC$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 744 sec

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

PK$SPLASH: splash10-03di-0009003000-6f9af8876fad5aa91e76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.9281 3 3
  311.0917 999 999
  312.0951 145 145
  313.0970 14 14
  347.0675 5 5
  379.0794 16 16
  380.0818 3 3
  623.1932 300 300
  624.1965 97 97
  625.1991 19 19
  626.2021 3 3
  935.2916 18 18
  936.2946 9 9
//