MassBank Record: UA006435



 4-methyl-7-diethylaminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA006435
RECORD_TITLE: 4-methyl-7-diethylaminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M+Na]+
DATE: 2017.08.13
AUTHORS: Muschket M, Brack W, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 64

CH$NAME: 4-methyl-7-diethylaminocoumarin CH$NAME: 7-diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H17NO2 CH$EXACT_MASS: 231.125928784 CH$SMILES: CCN(CC)c1ccc2c(cc(=O)oc2c1)C CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 CH$LINK: CAS 91-44-1 CH$LINK: CHEBI 51938 CH$LINK: PUBCHEM CID:7050 CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6783
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.298 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitril with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 232.1331 MS$FOCUSED_ION: PRECURSOR_M/Z 254.1151 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-014i-0090000000-5ad524edf3f812ef2572 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 218.0672 C9H11N2NaO3+ 1 218.0662 4.57 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 218.0672 799.9 999 //