MassBank Record: BML01521

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2',6-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01521
RECORD_TITLE: 2',6-Dihydroxyflavone; 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 1.008

CH$NAME: 2',6-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC=C(C(=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H
CH$LINK: CHEMSPIDER 600074
CH$LINK: PUBCHEM CID:688661
CH$LINK: INCHIKEY YCGXYGWBHFKQHY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50350941

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 7.464
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 253
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0690000000-8711d66175c5ee330640
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  101.038 31 3
  105.033 38 3
  107.014 1926 159
  107.0444 54 4
  107.0642 22 2
  107.1114 33 3
  108.0218 625 52
  108.0528 33 3
  109.0293 35 3
  117.0348 3166 261
  117.0588 40 3
  117.0659 59 5
  117.0732 30 2
  117.0896 37 3
  117.1328 45 4
  117.2282 20 2
  117.3416 29 2
  120.0289 29 2
  133.0284 462 38
  135.009 1852 153
  135.0339 42 3
  135.0592 49 4
  145.0239 67 6
  145.0312 76 6
  147.0064 51 4
  152.0626 42 3
  153.0684 64 5
  153.0762 87 7
  155.0468 32 3
  160.0151 199 16
  161.0203 151 12
  165.0691 90 7
  167.0511 25 2
  169.0641 163 13
  175.001 34 3
  177.0179 121 10
  179.048 61 5
  180.0528 64 5
  180.0637 138 11
  180.3878 29 2
  181.0496 46 4
  181.0652 496 41
  181.0967 36 3
  181.1137 22 2
  183.044 161 13
  191.043 22 2
  195.0576 22 2
  196.0501 62 5
  197.0603 669 55
  197.104 25 2
  198.0343 95 8
  199.0383 29 2
  207.0382 30 2
  207.0511 43 4
  208.0521 284 23
  209.0601 1868 154
  209.1022 62 5
  209.1232 48 4
  209.1543 21 2
  209.1958 27 2
  210.0362 107 9
  211.0394 372 31
  211.0754 29 2
  223.0355 50 4
  224.0468 249 21
  225.0571 1294 107
  225.1034 67 6
  228.4485 23 2
  233.1528 22 2
  234.546 22 2
  235.0408 527 43
  235.0744 31 3
  238.0973 29 2
  251.0286 131 11
  252.0398 167 14
  253.0503 12107 999
//