MassBank Record: BML01513

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2',6-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML01513
RECORD_TITLE: 2',6-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$SPLASH: splash10-0udi-0090000000-f073b875411cac5522b3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  107.0143 306 10
  108.0229 68 2
  108.0311 20 1
  117.0344 438 15
  117.0606 21 1
  133.0275 74 3
  133.8382 23 1
  135.0083 289 10
  153.0728 22 1
  161.0223 44 1
  179.0529 44 1
  180.0602 26 1
  181.0659 79 3
  183.0488 21 1
  197.056 100 3
  207.0428 21 1
  208.0478 59 2
  209.0595 327 11
  211.0446 40 1
  219.67 54 2
  224.0465 57 2
  225.056 304 10
  225.0947 24 1
  235.0405 110 4
  246.3049 20 1
  251.0345 53 2
  252.0421 25 1
  253.0498 29378 999
//