ACCESSION: MSBNK-Washington_State_Univ-BML01256
RECORD_TITLE: 7-methoxy-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 6.772
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 191
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0900000000-251f7013893be91a1391
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  103.0526 95 9
  104.0626 38 4
  105.0677 126 12
  105.0737 53 5
  107.0492 116 11
  115.0535 203 19
  116.0595 48 4
  116.0685 20 2
  117.0696 170 16
  119.0492 22 2
  119.0822 28 3
  119.0892 26 2
  120.0525 34 3
  120.0617 20 2
  128.0603 25 2
  132.0547 159 15
  135.0799 409 38
  146.0732 21 2
  147.0795 260 24
  148.0519 55 5
  162.0651 45 4
  163.0752 62 6
  176.0438 61 6
  191.0694 10721 999
//