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MassBank Record: BML01567

6-Bromo-3'-methylflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01567
RECORD_TITLE: 6-Bromo-3'-methylflavone; 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 1.410

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 10.406
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 208
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0015
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-06di-0950000000-db3c8cce30a8a633ab04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115.0555 116 616
  116.0619 43 228
  117.0682 59 314
  120.019 115 611
  142.9482 64 340
  143.0478 57 303
  154.9501 126 670
  165.0704 96 510
  170.9424 48 255
  179.0861 39 207
  193.0629 29 154
  198.9378 57 303
  208.0886 188 999
  221.0616 140 744
  235.0754 97 515
  236.0818 50 266
  315.0024 57 303
//

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