ACCESSION: MSBNK-Washington_State_Univ-BML01270
RECORD_TITLE: 6-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 1.302

CH$NAME: 6-Methylflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₂
CH$EXACT_MASS: 236.08373
CH$SMILES: CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3
CH$LINK: CAS 29976-75-6
CH$LINK: CHEMSPIDER 600396
CH$LINK: PUBCHEM CID:689013
CH$LINK: INCHIKEY NOQJBXPAMJLUSS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40351008

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 9.541
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 129
MS$FOCUSED_ION: PRECURSOR_M/Z 237.0910
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ky0-0900000000-d0d0ac0abca20735299c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  101.043 36 82
  103.0547 356 814
  105.0321 88 201
  107.0487 226 517
  129.0334 437 999
  135.0422 236 540
  165.0666 153 350
  166.0785 112 256
  178.0802 64 146
  189.0664 34 78
  194.0747 34 78
  237.0899 104 238
//