ACCESSION: MSBNK-BAFG-CSL23111027367
RECORD_TITLE: Ethyl 4-dimethylaminobenzoate; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ethyl 4-dimethylaminobenzoate
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.1103
CH$SMILES: O=C(OCC)C1=CC=C(C=C1)N(C)C
CH$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: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.941 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0zir-5900000000-17027a545cb4b82b03b7
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  39.0229 3.9 66
  51.023 2.3 39
  53.0383 0.6 10
  65.0386 20.3 346
  66.0463 0.6 10
  67.0419 0.7 11
  77.0384 36 614
  78.0348 2.7 46
  78.0459 3.9 66
  79.0542 28.9 493
  80.0495 1.6 27
  91.0494 2 34
  93.0335 0.8 13
  103.0209 0.6 10
  104.0497 6.8 116
  105.0572 2.6 44
  106.0648 41.6 710
  107.0708 0.7 11
  120.0811 1.5 25
  121.0289 2.7 46
  132.0448 3 51
  134.0595 52.9 903
  150.0543 58.5 999
  151.0626 3.2 54
//