MassBank Record: MSBNK-Washington_State_Univ-BML80512
ACCESSION: MSBNK-Washington_State_Univ-BML80512
RECORD_TITLE: 6,7-Dimethoxy-4-methylcoumarin; LC-APCI-QTOF; MS; POSITIVE
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 0.896
CH$NAME: 6,7-Dimethoxy-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12O4
CH$EXACT_MASS: 220.073559
CH$SMILES: CC1=CC(=O)OC2=CC(=C(C=C12)OC)OC
CH$IUPAC: InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3
CH$LINK: CAS
4281-40-7
CH$LINK: CHEMSPIDER
70356
CH$LINK: PUBCHEM
CID:77966
CH$LINK: INCHIKEY
GBYDSYPGGDKWGZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90195494
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-APCI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.596
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-00di-0090000000-4c7a1291d3740b9f84d4
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
221.0808765 26603117 999
//
system version 2.2.6-SNAPSHOT