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MassBank Record: BML01821

3-Hydroxy-3',4',5'-trimethoxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01821
RECORD_TITLE: 3-Hydroxy-3',4',5'-trimethoxyflavone; 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 1.257

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 POSITIVE
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 9.280
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 329
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1020
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00or-0395000000-8ca9fb0e9fef2beda974
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  105.0342 22 41
  121.0294 57 105
  165.0512 24 44
  167.0678 128 236
  168.0761 77 142
  175.0395 32 59
  193.0495 33 61
  239.0719 38 70
  241.0817 23 42
  255.0602 26 48
  265.0426 68 125
  267.0638 60 111
  268.0723 183 337
  269.0765 51 94
  270.0829 22 41
  281.0419 57 105
  285.0767 33 61
  286.0767 23 42
  295.0625 25 46
  296.0624 48 88
  297.0756 66 122
  298.084 52 96
  299.0513 170 313
  313.0718 33 61
  314.0695 40 74
  329.101 542 999
//

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