MassBank Record: BML01502

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5,7-Dimethoxy-4-methylcoumarin; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01502
RECORD_TITLE: 5,7-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.049
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 163
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-86cb4d2cbb25f6b7b8f5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  102.0443 25 45
  103.0537 196 350
  104.0633 35 63
  105.0705 71 127
  107.0496 135 241
  109.0643 45 80
  115.0546 63 113
  116.0611 46 82
  117.0362 41 73
  118.0361 24 43
  118.0426 24 43
  119.0504 30 54
  120.0591 23 41
  121.0648 103 184
  125.0581 29 52
  131.0404 33 59
  131.0475 61 109
  132.0588 28 50
  135.0432 234 418
  135.0741 22 39
  137.0584 28 50
  147.0456 112 200
  148.0533 64 114
  149.0222 20 36
  149.0604 141 252
  159.041 32 57
  163.038 559 999
  176.0523 27 48
  177.0538 119 213
  178.0629 107 191
  205.0492 83 148
  206.0558 39 70
//