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MassBank Record: BML01531

7-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01531
RECORD_TITLE: 7-Hydroxy-3'-methoxyflavone; 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 1.162

CH$NAME: 7-Hydroxy-3'-methoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.073559
CH$SMILES: COC1=CC=CC(=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3
CH$LINK: CHEMSPIDER 4537957
CH$LINK: PUBCHEM CID:5393153
CH$LINK: INCHIKEY PTXIWVJSAQPKEY-UHFFFAOYSA-N

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 8.607
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 195
MS$FOCUSED_ION: PRECURSOR_M/Z 267.0663
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-006t-0940000000-7e1c1f14d1bdf5bfa492
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  103.0701 21 3
  117.0383 60 9
  120.4454 57 9
  132.0242 129 19
  135.0074 2287 345
  135.0428 69 10
  135.0642 32 5
  135.0868 24 4
  135.1129 25 4
  135.4515 27 4
  139.0582 25 4
  139.7781 32 5
  152.0586 56 8
  159.0038 26 4
  167.0491 519 78
  167.0846 37 6
  168.0572 285 43
  179.0468 22 3
  180.0565 61 9
  182.0401 96 15
  182.4852 22 3
  183.0459 24 4
  188.5357 36 5
  195.0441 6614 999
  195.0837 282 43
  195.1126 26 4
  195.1748 99 15
  195.2239 26 4
  195.2896 21 3
  195.3124 24 4
  195.3828 23 3
  195.4913 38 6
  195.6669 25 4
  195.6876 21 3
  195.7492 30 5
  196.0525 360 54
  196.0805 91 14
  196.3531 31 5
  196.6868 22 3
  197.4883 20 3
  198.0255 31 5
  198.0361 83 13
  198.5711 29 4
  222.5174 25 4
  223.0388 350 53
  224.0465 4737 715
  224.0846 187 28
  224.1139 108 16
  224.1473 41 6
  224.1839 74 11
  224.2326 28 4
  224.288 33 5
  224.3277 38 6
  224.3819 27 4
  224.4244 34 5
  224.5671 24 4
  224.6217 39 6
  224.6861 36 5
  224.7254 29 4
  229.588 22 3
  251.0293 30 5
  252.0407 627 95
  252.3745 21 3
  267.2647 22 3
//

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