ACCESSION: MSBNK-Washington_State_Univ-BML01240
RECORD_TITLE: 5,3'-Dihydroxyflavone; 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 1.154

CH$NAME: 5,3'-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=CC=C3O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H
CH$LINK: CHEMSPIDER 588780
CH$LINK: PUBCHEM CID:676030
CH$LINK: INCHIKEY SZMQXDYEGKRZDG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00350239

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 8.479
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 253
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0090000000-cdaeeed65494ed03d852
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  103.9682 31 0
  106.9945 29 0
  107.0142 49 1
  117.0336 35 0
  121.8743 26 0
  135.0082 2509 33
  135.0401 88 1
  135.0631 87 1
  135.1172 36 0
  135.4724 21 0
  177.7984 21 0
  209.0579 61 1
  209.1496 83 1
  225.0565 83 1
  226.9621 21 0
  235.0531 29 0
  251.2291 39 1
  252.2483 23 0
  252.7906 22 0
  252.8412 22 0
  252.856 26 0
  252.8914 86 1
  253.0504 76055 999
//