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MassBank Record: BML01841

3-Hydroxy-3',4',5'-trimethoxyflavone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01841
RECORD_TITLE: 3-Hydroxy-3',4',5'-trimethoxyflavone; 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 1.258

CH$NAME: 3-Hydroxy-3',4',5'-trimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O6
CH$EXACT_MASS: 328.094688
CH$SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=CC=CC=C3O2)O
CH$IUPAC: InChI=1S/C18H16O6/c1-21-13-8-10(9-14(22-2)18(13)23-3)17-16(20)15(19)11-6-4-5-7-12(11)24-17/h4-9,20H,1-3H3
CH$LINK: CHEMSPIDER 600227
CH$LINK: PUBCHEM CID:688827
CH$LINK: INCHIKEY MWFLTXAQDCOKEK-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 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 9.258
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 327
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01t9-0019000000-a080477ed36bcb92a31b
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  138.3904 21 8
  210.0293 34 13
  225.0466 23 9
  234.9555 26 10
  246.4758 25 10
  248.1907 50 19
  254.0351 29 11
  269.0461 40 15
  281.6074 21 8
  284.0737 23 9
  297.0393 513 195
  297.0903 21 8
  312.0632 2194 834
  312.0997 67 25
  312.1293 21 8
  312.2271 25 10
  312.4358 22 8
  312.5167 22 8
  312.5514 35 13
  313.3799 30 11
  317.4586 57 22
  327.0865 2627 999
//

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