MassBank Record: BML01779

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2',5-Dimethoxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01779
RECORD_TITLE: 2',5-Dimethoxyflavone; 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 1.226

CH$NAME: 2',5-Dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O4
CH$EXACT_MASS: 282.089209
CH$SMILES: COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC=C3OC
CH$IUPAC: InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3
CH$LINK: CHEMSPIDER 600080
CH$LINK: PUBCHEM CID:688667
CH$LINK: INCHIKEY QNKIRTADURZGPG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30350944

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 9.025
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 137
MS$FOCUSED_ION: PRECURSOR_M/Z 283.0965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000j-0930000000-41e6c3cee59d6c1541a7
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  103.0548 56 33
  104.0626 35 21
  105.0684 45 26
  107.0137 118 69
  108.0207 236 139
  109.0233 27 16
  109.0298 35 21
  115.0554 28 16
  118.0407 61 36
  118.0487 20 12
  121.0256 107 63
  122.0334 95 56
  122.0398 32 19
  129.0328 41 24
  131.0486 395 232
  132.0533 20 12
  132.059 102 60
  135.0456 25 15
  136.016 55 32
  137.023 1698 999
  137.0543 50 29
  141.0717 33 19
  147.0421 97 57
  150.0302 84 49
  151.0357 48 28
  152.0609 43 25
  165.0639 43 25
  165.0703 73 43
  168.0563 26 15
  181.0634 153 90
  193.0659 38 22
  194.0657 26 15
  194.0759 22 13
  197.0599 540 318
  205.0628 25 15
  208.052 21 12
  211.0761 33 19
  221.0588 74 44
  222.0673 68 40
  223.0751 31 18
  225.053 80 47
  236.0463 109 64
  237.0528 90 53
  237.0646 24 14
  239.0687 164 96
  240.0777 203 119
  249.055 320 188
  250.0593 20 12
  251.0691 142 84
  252.0418 194 114
  253.0511 41 24
  267.067 120 71
  268.0761 71 42
//