ACCESSION: MSBNK-Washington_State_Univ-BML01262
RECORD_TITLE: 7-methoxy-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-052o-0900000000-341929e99be998d22cb1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  103.0537 386 284
  104.0622 105 77
  105.0696 711 522
  105.0989 32 24
  107.0487 304 223
  115.0536 480 353
  116.0611 123 90
  117.0694 177 130
  120.0571 107 79
  121.0639 49 36
  123.0434 28 21
  127.0523 33 24
  128.0608 51 37
  131.0482 208 153
  132.0574 318 234
  135.0802 927 681
  135.1189 21 15
  147.0451 48 35
  147.079 157 115
  148.0512 324 238
  163.0737 74 54
  176.046 232 170
  191.0694 1360 999
//