ACCESSION: MSBNK-UFZ-UA006521
RECORD_TITLE: 4-methyl-7-ethylaminocoumarin; 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 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
CH$LINK: COMPTOX DTXSID1067417

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 203.0941
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$SPLASH: splash10-000i-0900000000-3b1f3e5e025a7b511856
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 4.03
  93.0699 C7H9+ 1 93.0699 -0.13
  97.1013 C7H13+ 1 97.1012 0.77
  103.0543 C8H7+ 1 103.0542 0.56
  115.0541 C9H7+ 1 115.0542 -0.96
  121.0648 C8H9O+ 1 121.0648 0.05
  132.057 C9H8O+ 1 132.057 0.15
  132.0807 C9H10N+ 1 132.0808 -0.47
  160.0757 C10H10NO+ 1 160.0757 0.3
  174.0914 C11H12NO+ 1 174.0913 0.21
  175.0991 C11H13NO+ 1 175.0992 -0.23
  188.0706 C11H10NO2+ 1 188.0706 0.04
  202.0862 C12H12NO2+ 1 202.0863 -0.26
  203.0943 C12H13NO2+ 1 203.0941 1.1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0389 1441.8 1
  93.0699 2545 2
  97.1013 1039.2 1
  103.0543 1204.7 1
  115.0541 1154.1 1
  121.0648 4000.2 4
  132.057 1365.4 1
  132.0807 3052.1 3
  160.0757 278272.8 293
  174.0914 1562.7 1
  175.0991 112420.5 118
  188.0706 945635.1 999
  202.0862 7759.7 8
  203.0943 25494.9 26
//