ACCESSION: MSBNK-UFZ-WANA0308213166PH
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0udi-0900000000-abde9d7bc60ff74d0c81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0542 C7H7+ 1 91.0542 -0.23
  106.0653 C7H8N+ 1 106.0651 1.31
  107.073 C7H9N+ 1 107.073 0.87
  116.0496 C8H6N+ 1 116.0495 0.88
  120.0808 C8H10N+ 1 120.0808 0.46
  121.0887 C8H11N+ 1 121.0886 1.02
  122.0965 C8H12N+ 1 122.0964 0.57
  134.0602 C8H8NO+ 1 134.06 0.82
  135.068 C8H9NO+ 1 135.0679 0.7
  148.0757 C9H10NO+ 1 148.0757 -0.04
  150.0552 C8H8NO2+ 1 150.055 1.53
  151.0629 C8H9NO2+ 1 151.0628 0.91
  164.0709 C9H10NO2+ 1 164.0706 1.81
  166.0864 C9H12NO2+ 1 166.0863 0.88
  178.0866 C10H12NO2+ 1 178.0863 1.96
  179.0942 C10H13NO2+ 1 179.0941 0.84
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  91.0542 15993.8 4
  106.0653 20803.7 6
  107.073 192046.7 56
  116.0496 30899.1 9
  120.0808 11393.4 3
  121.0887 58797.5 17
  122.0965 34961.1 10
  134.0602 1635513.6 478
  135.068 77195.9 22
  148.0757 7189.9 2
  150.0552 136543 39
  151.0629 3414391 999
  164.0709 83068.1 24
  166.0864 1148840.4 336
  178.0866 41058.3 12
  179.0942 1136450.2 332
//