ACCESSION: MSBNK-Washington_State_Univ-BML01487
RECORD_TITLE: 5,7-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-05i0-0970000000-654f0faad14a2eaa63d0
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  103.054 39 17
  105.068 164 70
  105.0841 26 11
  107.0487 22 9
  107.0828 22 9
  109.0631 41 17
  115.0539 83 35
  116.0625 42 18
  117.0666 49 21
  119.0507 75 32
  120.0557 32 14
  121.0237 38 16
  121.0635 90 38
  123.0797 46 20
  125.0535 23 10
  127.0159 20 9
  130.0182 52 22
  131.0496 37 16
  132.0615 50 21
  133.0628 254 108
  133.0796 26 11
  134.0724 45 19
  135.0456 95 41
  135.0838 58 25
  137.0594 401 171
  137.0937 68 29
  145.0675 79 34
  146.0725 190 81
  147.0397 86 37
  147.0516 27 12
  148.0511 52 22
  149.0588 67 29
  149.0924 50 21
  150.0664 92 39
  151.0731 83 35
  153.0556 89 38
  159.0472 21 9
  161.0557 112 48
  162.0657 130 55
  162.082 30 13
  163.0377 341 145
  163.0723 32 14
  164.0529 20 9
  165.0589 29 12
  165.0905 291 124
  175.0802 33 14
  176.0464 158 67
  177.0547 489 209
  177.0897 205 87
  178.062 713 304
  178.0907 36 15
  178.1153 27 12
  178.3462 20 9
  179.069 142 61
  193.0837 67 29
  205.0465 111 47
  206.0557 1843 786
  206.1042 53 23
  206.1625 22 9
  206.2471 26 11
  221.0798 2342 999
  221.1185 79 34
  221.1417 52 22
  221.2164 25 11
  221.6086 36 15
  959.8981 25 11
//