ACCESSION: MSBNK-BAFG-CSL23111027370
RECORD_TITLE: Ethyl 4-dimethylaminobenzoate; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0ue9-0900000000-62688b6f0520b190a4ef
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0387 1.4 10
  77.0385 4.6 34
  79.0541 6.6 49
  104.0504 2.1 15
  105.0579 1.6 12
  106.0649 28.9 218
  107.0508 1.6 12
  107.0728 5.9 44
  120.0793 1.8 13
  121.0882 1.4 10
  132.0448 1.4 10
  134.0598 132 999
  135.0436 1.4 10
  135.067 2.8 21
  150.0546 80.4 608
  151.0626 99.4 752
  164.0701 3.1 23
  166.086 24.3 183
  179.0939 20.4 154
  194.1177 5.7 43
//