ACCESSION: MSBNK-Washington_State_Univ-BML01199
RECORD_TITLE: 6,7-Dimethoxy-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 0.894

CH$NAME: 6,7-Dimethoxy-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂O₄
CH$EXACT_MASS: 220.073559
CH$SMILES: CC1=CC(=O)OC2=CC(=C(C=C12)OC)OC
CH$IUPAC: InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3
CH$LINK: CAS 4281-40-7
CH$LINK: CHEMSPIDER 70356
CH$LINK: PUBCHEM CID:77966
CH$LINK: INCHIKEY GBYDSYPGGDKWGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90195494

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 6.585
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 103
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zgi-0900000000-80a6241900265ecc50ab
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  103.0539 322 999
  104.063 37 115
  105.0355 21 65
  105.0683 129 400
  107.0495 77 239
  115.0523 149 462
  118.0409 28 87
  119.0495 34 105
  120.057 36 112
  121.0659 135 419
  131.0489 163 506
  132.0572 25 78
  135.0407 45 140
  147.045 75 233
  148.0513 64 199
  149.061 44 137
  160.046 41 127
  160.0529 36 112
  175.0396 24 74
  177.054 49 152
  205.0504 107 332
//