ACCESSION: MSBNK-BAFG-CSL23111027368
RECORD_TITLE: Ethyl 4-dimethylaminobenzoate; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-9300000000-3d055e6c4718a6605b1e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  37.0072 0.7 17
  38.0147 0.9 23
  39.023 8.8 225
  50.0148 0.8 20
  51.0229 6.1 156
  53.0383 0.6 15
  64.0311 1 25
  65.0382 20.9 536
  66.0463 0.5 12
  67.0419 0.9 23
  75.0227 1.8 46
  77.0384 38.9 999
  78.0462 5.8 148
  79.054 16 410
  80.0498 0.9 23
  91.0416 2.8 71
  93.034 0.5 12
  103.0163 0.7 17
  104.0496 5.7 146
  105.0567 1.7 43
  106.0651 14.5 372
  107.0553 0.5 12
  120.0795 0.4 10
  121.0294 1.2 30
  132.0434 0.7 17
  134.0603 8.4 215
  150.0554 13.2 338
  151.0617 0.8 20
//