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MassBank Record: BML01725

6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01725
RECORD_TITLE: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; 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 1.170

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 POSITIVE
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 8.617
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 119
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kb-0910000000-44ce29e1f5f174c044c7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  103.0515 50 165
  107.0488 114 376
  119.0483 303 999
  131.0472 69 227
  141.0679 35 115
  147.0428 94 310
  147.0769 26 86
  148.0495 25 82
  152.06 65 214
  153.0708 37 122
  165.0685 50 165
  167.0853 24 79
  169.0648 48 158
  170.0715 21 69
  177.0692 36 119
  179.086 33 109
  181.0635 58 191
  182.0729 50 165
  184.0878 42 138
  195.0776 88 290
  197.0593 99 326
  198.0685 53 175
  210.0642 34 112
  212.0851 22 73
  213.0908 37 122
  226.0606 83 274
  269.0783 22 73
//

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