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MassBank Record: BML01246

5,3'-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: BML01246
RECORD_TITLE: 5,3'-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 1.154

CH$NAME: 5,3'-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.057909
CH$SMILES: C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=CC=C3O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H
CH$LINK: CHEMSPIDER 588780
CH$LINK: PUBCHEM CID:676030
CH$LINK: INCHIKEY SZMQXDYEGKRZDG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00350239

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 8.479
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$SPLASH: splash10-0udi-0390000000-a58a7aa841c95f61b37a
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  100.7997 22 0
  107.0077 23 0
  117.0342 410 5
  119.416 22 0
  123.0303 27 0
  133.03 108 1
  135.0082 28095 374
  135.0435 734 10
  135.062 570 8
  135.0873 260 3
  135.116 392 5
  135.1582 54 1
  135.1772 56 1
  135.2023 53 1
  135.2297 71 1
  135.2508 49 1
  135.2606 49 1
  135.2875 51 1
  135.2984 41 1
  135.3232 48 1
  135.3459 37 0
  135.3547 43 1
  135.3808 33 0
  135.3903 37 0
  135.4137 33 0
  135.4337 33 0
  135.4585 29 0
  135.4699 27 0
  135.506 39 1
  135.5146 26 0
  135.5424 43 1
  135.5584 30 0
  135.5893 35 0
  135.6124 69 1
  135.6914 53 1
  135.7325 21 0
  135.7753 39 1
  135.8031 23 0
  135.9368 30 0
  135.9871 34 0
  136.0175 22 0
  136.0357 26 0
  136.1262 39 1
  136.1951 38 1
  136.2761 24 0
  136.5888 34 0
  136.6648 29 0
  140.3628 23 0
  144.4113 39 1
  145.6245 45 1
  156.0189 32 0
  157.0288 83 1
  159.041 48 1
  171.381 22 0
  181.0745 43 1
  183.0467 65 1
  185.0229 40 1
  206.6463 50 1
  206.8463 21 0
  207.0494 31 0
  208.0515 71 1
  209.0602 97 1
  211.0419 57 1
  224.0393 36 0
  225.0545 529 7
  225.3722 24 0
  233.1043 21 0
  235.0397 433 6
  235.074 35 0
  236.042 31 0
  242.2571 42 1
  245.4082 21 0
  250.3355 46 1
  251.0852 26 0
  251.2311 25 0
  251.3377 28 0
  251.8161 20 0
  252.0573 24 0
  252.4279 24 0
  252.5643 24 0
  252.7623 22 0
  252.9328 35 0
  252.9733 89 1
  253.0506 75057 999
//

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