ACCESSION: MSBNK-Washington_State_Univ-BML01268
RECORD_TITLE: 7-methoxy-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 0.924

CH$NAME: 7-methoxy-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₀O₃
CH$EXACT_MASS: 190.062994
CH$SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OC
CH$IUPAC: InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3
CH$LINK: CAS 2555-28-4
CH$LINK: CHEMSPIDER 10430515
CH$LINK: PUBCHEM CID:390807
CH$LINK: INCHIKEY UDFPKNSWSYBIHO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70180242

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 6.772
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 191.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udj-0900000000-c8a17779026517df2a34
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  102.0459 107 162
  103.0544 659 999
  103.0817 21 32
  104.0622 63 96
  105.035 152 230
  105.0696 190 288
  107.0481 72 109
  115.054 222 337
  116.0623 39 59
  118.0424 22 33
  119.0488 124 188
  120.0555 189 287
  121.063 21 32
  131.0487 194 294
  132.0556 33 50
  133.0259 37 56
  135.0794 22 33
  147.0422 78 118
  148.0511 388 588
//