ACCESSION: MSBNK-UFZ-WANA243411C9CFPH
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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)C1=CC=C2C(C)=CC(=O)OC2=C1
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.301 min

MS$FOCUSED_ION: BASE_PEAK 232.134
MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 49409348
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 3.11.2

PK$SPLASH: splash10-0f89-0090000000-c3df0066651650e47f2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0445 C5H6NO+ 1 96.0444 1.04
  175.062 C10H9NO2+ 1 175.0628 -4.69
  175.0987 C11H13NO+ 1 175.0992 -2.39
  176.0702 C10H10NO2+ 1 176.0706 -2.23
  176.107 C11H14NO+ 1 176.107 0.32
  188.0707 C11H10NO2+ 1 188.0706 0.69
  188.1427 C13H18N+ 1 188.1434 -3.78
  202.0869 C12H12NO2+ 1 202.0863 3.05
  203.0942 C12H13NO2+ 1 203.0941 0.35
  204.1019 C12H14NO2+ 1 204.1019 -0.02
  232.1332 C14H18NO2+ 1 232.1332 -0.03
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.0445 19043.7 1
  175.062 22709.3 2
  175.0987 58343.8 5
  176.0702 25204.3 2
  176.107 32864.3 2
  188.0707 250112.8 22
  188.1427 22721.4 2
  202.0869 38044.7 3
  203.0942 5336042 473
  204.1019 2182248 193
  232.1332 11254828 999
//