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MassBank Record: BML01861

3-Hydroxy-3',4',5'-trimethoxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01861
RECORD_TITLE: 3-Hydroxy-3',4',5'-trimethoxyflavone; 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 1.258

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 9.258
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 210
MS$FOCUSED_ION: PRECURSOR_M/Z 327.0874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0292-0490000000-19e89d09fa7e019bc7f9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  106.0029 44 72
  109.5628 24 39
  117.0349 21 34
  133.0244 24 39
  136.0163 25 41
  142.0411 25 41
  145.0235 28 46
  147.0444 28 46
  148.9015 24 39
  149.0241 131 214
  153.0375 32 52
  154.0482 41 67
  161.9933 23 38
  166.0336 21 34
  167.0533 37 60
  169.0245 36 59
  169.0604 23 38
  170.0337 52 85
  181.866 30 49
  182.0385 230 375
  182.5569 25 41
  193.0337 27 44
  194.0317 43 70
  195.0441 97 158
  198.0286 596 973
  198.0718 33 54
  209.0223 94 153
  210.034 612 999
  210.0729 36 59
  211.04 74 121
  223.0357 33 54
  225.0164 127 207
  225.0692 28 46
  226.024 364 594
  227.0787 29 47
  232.4178 32 52
  237.01 26 42
  238.0331 233 380
  238.068 29 47
  239.0303 95 155
  253.0449 21 34
  254.0216 299 488
  266.0247 270 441
  267.0277 307 501
  267.0848 32 52
  269.0439 96 157
  269.0815 31 51
  297.0386 315 514
  326.0027 39 64
//

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