ACCESSION: MSBNK-BAFG-CSL23111027366
RECORD_TITLE: Ethyl 4-dimethylaminobenzoate; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ue9-1900000000-a010e6099a9416e8cfc0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0383 6.9 50
  77.0385 18.1 131
  78.0338 1.6 11
  79.0542 26.6 193
  104.0494 4.8 34
  105.0576 2.4 17
  106.065 57.3 416
  107.0488 1.8 13
  107.0729 2.4 17
  120.0805 2.5 18
  132.0435 2 14
  134.0596 137.4 999
  150.0544 123.9 900
  151.0627 27.1 197
//