MassBank Record: BML01529

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2',6-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01529
RECORD_TITLE: 2',6-Dihydroxyflavone; 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 1.008

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 7.464
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 117
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0506
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0900000000-5047a7173b36642307d3
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  101.0397 34 5
  105.0342 40 6
  107.0147 393 54
  108.0206 357 49
  109.0265 31 4
  116.0244 45 6
  116.9927 25 3
  117.0346 7243 999
  117.065 245 34
  117.086 62 9
  117.1019 36 5
  117.1352 109 15
  117.2082 27 4
  117.2423 33 5
  117.2835 23 3
  117.3288 27 4
  117.4282 30 4
  117.4839 21 3
  117.9216 23 3
  132.7053 26 4
  133.0288 206 28
  135.0031 21 3
  141.0312 24 3
  143.0523 52 7
  147.0102 64 9
  151.0577 45 6
  155.0513 39 5
  157.0643 29 4
  159.0452 22 3
  160.0144 29 4
  161.0228 34 5
  167.0472 78 11
  168.068 28 4
  169.0633 150 21
  177.02 37 5
  179.0537 32 4
  180.0545 71 10
  181.0648 31 4
  182.0406 42 6
  183.0456 49 7
  195.0426 72 10
  195.0619 25 3
  196.0519 36 5
  197.051 57 8
  197.0608 26 4
  207.0497 41 6
  208.0505 53 7
  211.0429 28 4
  223.0324 50 7
  223.0432 97 13
  224.0397 72 10
  224.052 38 5
  225.0513 20 3
  235.0337 40 6
  253.0499 25 3
//