ACCESSION: MSBNK-BS-BS003503
RECORD_TITLE: 7,4'-Dimethoxy-5-hydroxyflavanone; LC-ESI-QTOF; MS2; CE:30 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$NAME: 7,4'-Dimethoxy-5-hydroxyflavanone
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8819-1505.2
AC$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$FOCUSED_ION: PRECURSOR_M/Z 299.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0159-0690000000-5b98cb1d98be96be510d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  119.0503 516 516
  121.0312 181 181
  149.9959 131 131
  165.0192 999 999
  178.0260 149 149
  191.0347 134 134
  210.0151 104 104
  238.0622 102 102
  241.0488 715 715
  242.0543 107 107
  255.0669 127 127
  256.0718 114 114
  268.0378 123 123
  269.0438 385 385
  283.0605 684 684
  284.0666 312 312
  299.0934 158 158
//