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MassBank Record: BML00339

7-Hydroxy-3-Methylflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML00339
RECORD_TITLE: 7-Hydroxy-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 1.155

CH$NAME: 7-Hydroxy-3-Methylflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O3
CH$EXACT_MASS: 252.078644
CH$SMILES: CC1=C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3
CH$LINK: CAS 18651-15-5
CH$LINK: CHEMSPIDER 4536759
CH$LINK: PUBCHEM CID:5391151
CH$LINK: INCHIKEY SUNCCQBNDWHMPR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50171911

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 NEGATIVE
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 8.514
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 251
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0090000000-4dae1744e82e955e9b30
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  145.036 59 6
  180.0549 46 5
  193.07 59 6
  206.073 57 6
  207.0851 91 10
  209.0569 86 9
  251.0708 9093 999
//

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