ACCESSION: MSBNK-UFZ-WANA0308155BE0PH
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 60%; 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$NAME: Ethyl 4-(dimethylamino)benzoate
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 11.173 min

MS$FOCUSED_ION: BASE_PEAK 194.1182
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130
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$SPLASH: splash10-0v00-0900000000-f99cc1269bd66ae2c4b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.073 C7H9N+ 1 107.073 0.81
  120.081 C8H10N+ 1 120.0808 1.73
  121.0887 C8H11N+ 1 121.0886 1.21
  122.0966 C8H12N+ 1 122.0964 1.13
  134.0602 C8H8NO+ 1 134.06 1.14
  134.0965 C9H12N+ 1 134.0964 0.73
  135.068 C8H9NO+ 1 135.0679 0.67
  148.076 C9H10NO+ 1 148.0757 2.1
  150.0553 C8H8NO2+ 1 150.055 2.43
  151.063 C8H9NO2+ 1 151.0628 1.3
  164.0709 C9H10NO2+ 1 164.0706 1.94
  166.0864 C9H12NO2+ 1 166.0863 0.99
  178.0868 C10H12NO2+ 1 178.0863 3.2
  179.0943 C10H13NO2+ 1 179.0941 1.23
  194.1172 C11H16NO2+ 1 194.1176 -1.78
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.073 79057.6 49
  120.081 7974.1 5
  121.0887 43486.8 27
  122.0966 28084.1 17
  134.0602 526305.5 330
  134.0965 31533.4 19
  135.068 35349.6 22
  148.076 6139.2 3
  150.0553 28850.5 18
  151.063 1592935.9 999
  164.0709 44481.2 27
  166.0864 1364855.4 855
  178.0868 22768.8 14
  179.0943 1327176.8 832
  194.1172 436182.3 273
//