ACCESSION: MSBNK-Washington_State_Univ-BML01564
RECORD_TITLE: 3(2'-Chlorophenyl)-7-ethoxycoumarin; 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 1.292

CH$NAME: 3(2'-Chlorophenyl)-7-ethoxycoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₃ClO₃
CH$EXACT_MASS: 300.055322
CH$SMILES: CCOC1=CC2=C(C=C1)C=C(C(=O)O2)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C17H13ClO3/c1-2-20-12-8-7-11-9-14(17(19)21-16(11)10-12)13-5-3-4-6-15(13)18/h3-10H,2H2,1H3
CH$LINK: CHEMSPIDER 600391
CH$LINK: PUBCHEM CID:689007
CH$LINK: INCHIKEY GIFPGRLKDGPYAR-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 9.534
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 181
MS$FOCUSED_ION: PRECURSOR_M/Z 301.0626
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0930000000-47b6e37c248b6d98b24d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  101.9462 27 38
  152.063 129 182
  153.0694 261 367
  154.0765 73 103
  164.0639 46 65
  165.0693 191 269
  165.0986 21 30
  166.0756 62 87
  181.0639 710 999
  181.094 20 28
  181.1124 23 32
  182.0713 538 757
  194.0729 45 63
  199.0318 60 84
  209.0561 38 53
  210.068 540 760
  217.0408 203 286
  237.0525 60 84
  238.0584 51 72
//