ACCESSION: MSBNK-UFZ-WANA0308237762PH
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$NAME: Ethyl 4-(dimethylamino)benzoate
CH$NAME: Ethyl 4-dimethylaminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.11027872
CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C
CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3
CH$LINK: CAS 10287-53-3
CH$LINK: CHEBI 52073
CH$LINK: PUBCHEM CID:25127
CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23472
CH$LINK: COMPTOX DTXSID2044763

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$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 11.191 min

MS$FOCUSED_ION: BASE_PEAK 180.0815
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966
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$SPLASH: splash10-0ue9-0900000000-6455950909b09eade433
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 0.1
  106.0652 C7H8N+ 1 106.0651 0.74
  107.073 C7H9N+ 1 107.073 0.51
  116.0496 C8H6N+ 1 116.0495 0.94
  117.0573 C8H7N+ 1 117.0573 -0.17
  120.0809 C8H10N+ 1 120.0808 0.71
  121.0886 C8H11N+ 1 121.0886 0.39
  122.0965 C8H12N+ 1 122.0964 0.95
  134.0601 C8H8NO+ 1 134.06 0.48
  135.0678 C8H9NO+ 1 135.0679 -0.31
  150.0551 C8H8NO2+ 1 150.055 1.03
  151.0629 C8H9NO2+ 1 151.0628 0.61
  164.0707 C9H10NO2+ 1 164.0706 0.69
  166.0863 C9H12NO2+ 1 166.0863 0.42
  178.0865 C10H12NO2+ 1 178.0863 1.18
  179.0941 C10H13NO2+ 1 179.0941 0.24
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0542 46589.4 16
  106.0652 42144.2 14
  107.073 157504.3 54
  116.0496 52872.1 18
  117.0573 35950.5 12
  120.0809 11232.5 3
  121.0886 32908.5 11
  122.0965 12406.7 4
  134.0601 1832122.4 629
  135.0678 47775 16
  150.0551 314340.4 107
  151.0629 2907953.5 999
  164.0707 67356.6 23
  166.0863 409896.5 140
  178.0865 26867.3 9
  179.0941 363035.4 124
//