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MassBank Record: BML01741

6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01741
RECORD_TITLE: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; 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 1.172

CH$NAME: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O4
CH$EXACT_MASS: 296.104859
CH$SMILES: CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3
CH$LINK: CHEMSPIDER 600190
CH$LINK: PUBCHEM CID:688788
CH$LINK: INCHIKEY MOBDZHABRVPJCH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.592
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 266
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014j-0090000000-f74bdbc8ede945290eec
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  108.0216 25 5
  120.0262 29 6
  145.034 29 6
  160.8281 24 5
  167.8864 30 6
  173.0264 99 21
  181.0671 25 5
  195.0523 44 9
  207.0433 22 5
  209.0599 85 18
  221.0606 63 13
  222.0674 258 54
  222.0872 23 5
  223.0324 49 10
  224.0543 46 10
  237.0552 58 12
  238.0618 1780 369
  238.1053 91 19
  238.1412 22 5
  238.1648 24 5
  238.2044 20 4
  239.0647 28 6
  249.0537 645 134
  251.0327 528 110
  251.0822 22 5
  253.0838 26 5
  265.0457 72 15
  266.0581 4816 999
  266.109 104 22
  266.1428 41 9
  266.1727 48 10
  266.2089 69 14
  266.2494 38 8
  266.351 27 6
  266.4066 32 7
  266.636 20 4
  266.7242 26 5
  266.7478 23 5
  266.7933 24 5
  267.0632 78 16
  267.1038 201 42
  267.1391 20 4
  295.096 3420 709
//

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