ACCESSION: MSBNK-Washington_State_Univ-BML01472
RECORD_TITLE: 5,7-Dimethoxy-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 1.089

CH$NAME: 5,7-Dimethoxy-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₂O₄
CH$EXACT_MASS: 220.073559
CH$SMILES: CC1=CC(=O)OC2=CC(=CC(=C12)OC)OC
CH$IUPAC: InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3
CH$LINK: CAS 6093-80-7
CH$LINK: CHEMSPIDER 346407
CH$LINK: PUBCHEM CID:390799
CH$LINK: INCHIKEY WFSKVHPOKPQJSU-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.049
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$SPLASH: splash10-00di-0190000000-ae6f8446208e234f9f20
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  105.0713 66 9
  109.066 24 3
  121.0613 30 4
  133.0689 26 3
  135.0778 22 3
  137.0565 149 20
  149.0501 23 3
  149.0627 22 3
  150.0668 39 5
  151.0774 36 5
  160.0485 41 5
  161.06 26 3
  162.0703 35 5
  163.0395 71 9
  165.0892 112 15
  177.0526 48 6
  177.0931 87 12
  178.0579 105 14
  179.072 29 4
  179.242 27 4
  192.0799 29 4
  193.0834 89 12
  205.0516 38 5
  206.0593 359 48
  221.0802 7525 999
  221.1134 115 15
  221.1365 201 27
  221.1931 23 3
  221.2194 97 13
  221.2817 32 4
  221.367 41 5
  221.4703 25 3
  221.4955 29 4
  221.7983 30 4
  221.8392 22 3
  222.2065 21 3
  223.5734 23 3
//