ACCESSION: MSBNK-Washington_State_Univ-BML01734
RECORD_TITLE: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; 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 1.172

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.592
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 295
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0976
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0090000000-239cfeab61ed83e93e26
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  117.0367 49 3
  119.0383 29 2
  173.0258 52 3
  193.0709 22 1
  208.0476 21 1
  209.0553 38 2
  213.1454 30 2
  222.0674 66 4
  223.038 37 2
  237.0501 29 2
  238.0645 497 27
  239.0785 21 1
  249.0538 136 7
  251.0328 201 11
  266.0576 1487 79
  266.0867 23 1
  266.106 82 4
  266.1332 36 2
  266.1628 28 1
  266.2072 22 1
  267.0621 47 3
  267.0956 49 3
  267.1138 31 2
  295.0963 18710 999
//