ACCESSION: MSBNK-Washington_State_Univ-BML00330
RECORD_TITLE: 3-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.247

CH$NAME: 3-Hydroxy-3'-methoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.073559
CH$SMILES: COC1=CC=CC(=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3
CH$LINK: CAS 76666-32-5
CH$LINK: CHEMSPIDER 589032
CH$LINK: PUBCHEM CID:676296
CH$LINK: INCHIKEY GYLGASXCHFNKHD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30350267

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.112
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 197
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05mk-0900000000-4e8ccd6b75039b6a490d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  105.032 68 356
  106.0442 25 131
  107.0503 45 235
  121.0271 84 439
  153.0686 31 162
  169.0658 98 513
  181.0673 29 152
  197.0599 191 999
  198.0688 23 120
  226.059 25 131
  237.0494 40 209
//