ACCESSION: MSBNK-Washington_State_Univ-BML00337
RECORD_TITLE: 3,7,4'-Trihydroxyflavone; LC-ESI-QTOF; MS2; CE 20 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 0.954

CH$NAME: 3,7,4'-Trihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.052823
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
CH$LINK: CAS 2034-65-3
CH$LINK: CHEMSPIDER 4444930
CH$LINK: PUBCHEM CID:5281611
CH$LINK: INCHIKEY OBWHQJYOOCRPST-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90174249

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 7.030
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 269
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0090000000-a2b48edfceeef700b694
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.0196 151 9
  135.0079 223 14
  147.009 167 10
  149.0257 110 7
  168.0585 87 5
  169.0616 254 16
  195.0402 143 9
  196.0524 296 18
  197.0603 410 25
  211.0407 215 13
  213.0546 284 18
  223.0386 124 8
  224.0475 457 28
  225.0502 143 9
  239.0357 124 8
  240.0426 122 8
  241.0488 131 8
  252.042 119 7
  269.0453 16141 999
//