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MassBank Record: BML01851

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: BML01851
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 1.258

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 9.258
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 297
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090000000-3a80da652627aebed704
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  161.54 32 12
  170.0386 44 16
  182.04 32 12
  198.0312 57 21
  209.019 33 12
  210.0315 98 36
  238.0285 140 51
  239.032 68 25
  241.0437 28 10
  253.0438 29 11
  254.0213 97 35
  266.0252 56 20
  267.0311 101 37
  269.0412 170 62
  293.0625 56 20
  297.0388 2736 999
//

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