MassBank Record: BML00335

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3-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00335
RECORD_TITLE: 3-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE 10 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 1.240

CH$NAME: 3-Hydroxy-3'-methoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.073559
CH$SMILES: COC1=CC=CC(=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3
CH$LINK: CAS 76666-32-5
CH$LINK: CHEMSPIDER 589032
CH$LINK: PUBCHEM CID:676296
CH$LINK: INCHIKEY GYLGASXCHFNKHD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30350267

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.139
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 267
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0290000000-ab6b1a971f25b2a31c1f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  119.035 25 25
  137.8029 40 40
  165.8648 21 21
  195.043 48 48
  196.0521 163 164
  196.4378 31 31
  208.0523 22 22
  212.2682 20 20
  223.0311 24 24
  239.0717 104 105
  246.7427 25 25
  252.0308 29 29
  267.0643 993 999
//