ACCESSION: MSBNK-BS-BS003501
RECORD_TITLE: 7,4'-Dimethoxy-5-hydroxyflavanone; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.21)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7,4'-Dimethoxy-5-hydroxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₅
CH$EXACT_MASS: 300.0998
CH$SMILES: C1(OC)=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C=C3)O
CH$IUPAC: InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
CH$LINK: CAS 29424-96-2
CH$LINK: INCHIKEY CKEXCBVNKRHAMX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:321346

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8783-1505.18
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 1120.2 sec

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

PK$SPLASH: splash10-006t-0091005000-8e5c11ca8f3653a614f0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  284.0672 25 25
  299.0914 999 999
  300.0943 152 152
  301.0972 18 18
  367.0789 29 29
  605.1982 15 15
  621.1725 429 429
  622.1757 135 135
  623.1778 25 25
  689.1569 11 11
  937.2377 15 15
  943.2557 50 50
  944.2593 27 27
  1259.3165 14 14
//