ACCESSION: MSBNK-Athens_Univ-AU246601
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2466

CH$NAME: Ethyl 4-(dimethylamino)benzoate
CH$NAME: Ethyl 4-dimethylaminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.1102787
CH$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 97003-31-1
CH$LINK: CHEBI 52073
CH$LINK: PUBCHEM CID:25127
CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23472
CH$LINK: COMPTOX DTXSID2044763

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.830 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 232.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0900000000-d1c01ebaadad404dc009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0752 C9H10NO+ 1 148.0757 -3.46
  151.0618 C8H9NO2+ 1 151.0628 -6.37
  166.085 C9H12NO2+ 1 166.0863 -7.49
  167.0872 C8[13]CH12NO2+ 1 167.0902 -17.82
  179.093 C10H13NO2+ 1 179.0941 -6.03
  180.0968 C9[13]CH13NO2+ 1 180.098 -6.83
  194.117 C11H16NO2+ 1 194.1176 -2.9
  195.1201 C10[13]CH16NO2+ 1 195.1215 -6.96
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  148.0752 1724 8
  151.0618 2804 13
  166.085 21124 103
  167.0872 1872 9
  179.093 10136 49
  180.0968 1236 6
  194.117 204192 999
  195.1201 24552 120
//