ACCESSION: MSBNK-Washington_State_Univ-BML00303
RECORD_TITLE: 6-Methylflavonol; 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 1.299

CH$NAME: 6-Methylflavonol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂O₃
CH$EXACT_MASS: 252.078644
CH$SMILES: CC1=CC2=C(C=C1)OC(=C(C2=O)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3
CH$LINK: CAS 6971-18-2
CH$LINK: CHEMSPIDER 197874
CH$LINK: PUBCHEM CID:227445
CH$LINK: INCHIKEY KLGALCMPMFKGDQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60280907

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 9.582
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 135
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004r-0900000000-f2a9a19706b188ee8ceb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  105.0309 31 430
  135.0461 72 999
  178.0721 54 749
  178.0846 37 513
//