ACCESSION: MSBNK-Washington_State_Univ-BML01222
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 1.155

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.434
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 255
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0190000000-89fdb6d27de57638c0c1
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  137.0237 80 23
  176.9873 650 184
  177.0158 29 8
  177.0318 24 7
  255.0639 3528 999
//