ACCESSION: MSBNK-Washington_State_Univ-BML01193
RECORD_TITLE: 6,7-Dimethoxy-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 6.585
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 221
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0c00-0970000000-b1d24ec545885ef7cd48
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  105.0702 42 88
  115.0534 28 59
  121.0639 49 103
  131.0497 43 90
  132.0559 33 69
  133.065 63 132
  135.0796 28 59
  146.0736 49 103
  146.0789 22 46
  147.0411 32 67
  150.0668 114 239
  160.0527 129 271
  161.0593 32 67
  162.0673 160 336
  165.0906 220 462
  176.0426 31 65
  177.0547 168 353
  177.0859 26 55
  178.0634 21 44
  193.0849 39 82
  205.0472 384 806
  205.0668 24 50
  206.0554 163 342
  221.0803 476 999
//