ACCESSION: MSBNK-UFZ-UA006422
RECORD_TITLE: 4-methyl-7-diethylaminocoumarin; LC-ESI-QFT; MS2; CE: 50%; R=35000; [M]+
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$LINK: CHEMSPIDER 6783
CH$LINK: COMPTOX DTXSID9025035

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 11.275 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 231.1254
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$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$SPLASH: splash10-014i-0190000000-4a3eed89168e1c0a3f6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0699 C6H9+ 1 81.0699 0.11
  83.0855 C6H11+ 1 83.0855 0.1
  93.0698 C7H9+ 1 93.0699 -0.38
  121.0649 C8H9O+ 1 121.0648 0.68
  132.0809 C9H10N+ 1 132.0808 0.8
  160.0517 C10H8O2+ 1 160.0519 -1.09
  160.0757 C10H10NO+ 1 160.0757 0.3
  161.0597 C10H9O2+ 1 161.0597 -0.09
  187.0624 C11H9NO2+ 1 187.0628 -1.88
  188.0706 C11H10NO2+ 1 188.0706 0.04
  201.0783 C12H11NO2+ 1 201.0784 -0.5
  216.1019 C13H14NO2+ 1 216.1019 0
  230.1177 C14H16NO2+ 1 230.1176 0.5
  231.1246 C14H17NO2+ 1 231.1254 -3.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  81.0699 2571.8 1
  83.0855 2748.4 1
  93.0698 2640.2 1
  121.0649 5580.8 3
  132.0809 2755.1 1
  160.0517 3818.5 2
  160.0757 9157.5 5
  161.0597 2677.5 1
  187.0624 6388.2 3
  188.0706 347260.1 199
  201.0783 2959.1 1
  216.1019 1740204 999
  230.1177 5294.7 3
  231.1246 2999.6 1
//