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MassBank Record: BML01234

5,3'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01234
RECORD_TITLE: 5,3'-Dihydroxyflavone; 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 1.155

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 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 8.434
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ka9-0910000000-72c93ca9223fee1aaa45
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0136 58 183
  109.0225 31 98
  119.0511 63 199
  121.0285 43 136
  131.0513 30 95
  137.0226 317 999
  145.0273 84 265
  151.0499 49 154
  152.0621 188 592
  153.0673 78 246
  155.0477 162 511
  181.064 223 703
  209.0548 36 113
  227.0685 38 120
  255.0641 78 246
//

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