MassBank Record: UA006535



 4-methyl-7-ethylaminocoumarin; 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: UA006535
RECORD_TITLE: 4-methyl-7-ethylaminocoumarin; 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 65

CH$NAME: 4-methyl-7-ethylaminocoumarin CH$NAME: 7-(ethylamino)-4-methylcoumarin CH$NAME: 7-(ethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H13NO2 CH$EXACT_MASS: 203.094628656 CH$SMILES: CCNc1ccc2c(cc(=O)oc2c1)C CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 CH$LINK: CAS 91-44-1 CH$LINK: PUBCHEM CID:120061 CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 107184
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 9.644 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitril with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 204.1018 MS$FOCUSED_ION: PRECURSOR_M/Z 226.0838 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$SPLASH: splash10-004r-0900000000-644015129d13a90255c8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 138.0918 C8H12NO+ 1 138.0913 3.19 179.9937 C8HN2NaO2+ 1 179.993 3.84 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 138.0918 741.4 960 179.9937 771.4 999 //