ACCESSION: MSBNK-UFZ-WANA243413D9F1PH
RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0ue9-0190000000-952782c5681b47ad2332
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.013 C3H2NO+ 1 68.0131 -1.2
  96.0445 C5H6NO+ 1 96.0444 1.04
  132.0807 C9H10N+ 1 132.0808 -0.76
  134.0967 C9H12N+ 1 134.0964 1.98
  144.081 C10H10N+ 1 144.0808 1.26
  148.1121 C10H14N+ 1 148.1121 0.4
  158.0963 C11H12N+ 1 158.0964 -1.06
  159.104 C11H13N+ 1 159.1043 -1.63
  160.0757 C10H10NO+ 1 160.0757 0.24
  160.1123 C11H14N+ 1 160.1121 1.42
  172.1116 C12H14N+ 1 172.1121 -2.77
  174.0913 C11H12NO+ 1 174.0913 -0.22
  175.0628 C10H9NO2+ 1 175.0628 -0.16
  175.0993 C11H13NO+ 1 175.0992 0.66
  176.0708 C10H10NO2+ 1 176.0706 0.89
  176.1071 C11H14NO+ 1 176.107 0.84
  176.1434 C12H18N+ 1 176.1434 0.18
  186.1275 C13H16N+ 1 186.1277 -1.47
  188.0707 C11H10NO2+ 1 188.0706 0.77
  188.1435 C13H18N+ 1 188.1434 0.6
  189.1154 C12H15NO+ 1 189.1148 3.23
  202.0865 C12H12NO2+ 1 202.0863 1.16
  203.0942 C12H13NO2+ 1 203.0941 0.8
  204.1019 C12H14NO2+ 1 204.1019 0.21
  217.11 C13H15NO2+ 1 217.1097 1.39
  232.1333 C14H18NO2+ 1 232.1332 0.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  68.013 20452.4 4
  96.0445 41016.5 9
  132.0807 17284.6 3
  134.0967 8025.9 1
  144.081 29666.2 6
  148.1121 12568.6 2
  158.0963 12623.7 2
  159.104 12791.9 2
  160.0757 30124.2 6
  160.1123 27653.1 6
  172.1116 7882.5 1
  174.0913 11943.1 2
  175.0628 39164.6 9
  175.0993 295665.2 68
  176.0708 70970.8 16
  176.1071 84805.3 19
  176.1434 69600 16
  186.1275 7409.2 1
  188.0707 1199695.9 276
  188.1435 80596.9 18
  189.1154 8693.8 2
  202.0865 73348.4 16
  203.0942 4334677.5 999
  204.1019 1429865.1 329
  217.11 18434.3 4
  232.1333 4118781.8 949
//