ACCESSION: MSBNK-Washington_State_Univ-BML01555
RECORD_TITLE: 6-Bromo-3'-methylflavone; LC-ESI-QTOF; MS2; CE 20 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 1.410

CH$NAME: 6-Bromo-3'-methylflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₁BrO₂
CH$EXACT_MASS: 313.994242
CH$SMILES: CC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Br
CH$IUPAC: InChI=1S/C16H11BrO2/c1-10-3-2-4-11(7-10)16-9-14(18)13-8-12(17)5-6-15(13)19-16/h2-9H,1H3
CH$LINK: CHEMSPIDER 600159
CH$LINK: PUBCHEM CID:688751
CH$LINK: INCHIKEY VNLPVWHRKKWDQB-UHFFFAOYSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 10.406
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 315
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0015
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0019000000-c7d0a9d13fc45a84ec0b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  198.9362 32 35
  208.0887 95 103
  221.0583 50 54
  236.0821 33 36
  315.0006 922 999
//