ACCESSION: MSBNK-Washington_State_Univ-BML00253
RECORD_TITLE: 7,3'-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 1.003

CH$NAME: 7,3'-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=C(C=C3)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H
CH$LINK: CHEMSPIDER 4536751
CH$LINK: PUBCHEM CID:5391140
CH$LINK: INCHIKEY DYARIVMCYYQNNQ-UHFFFAOYSA-N

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 7.372
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 145
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000b-0910000000-0229d4f356176552b59c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  105.0312 48 80
  109.0303 67 112
  119.0541 78 130
  121.0359 47 78
  127.0503 86 143
  128.0647 56 93
  131.0828 21 35
  137.0212 423 705
  141.072 25 42
  145.0261 599 999
  152.0577 65 108
  153.2197 39 65
  164.0589 84 140
  165.0616 23 38
  165.0753 57 95
  181.064 106 177
  193.445 21 35
  226.066 66 110
  227.0701 36 60
  255.0611 143 238
//