ACCESSION: MSBNK-Athens_Univ-AU246602
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.848 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$FOCUSED_ION: BASE_PEAK 232.133
MS$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$SPLASH: splash10-0gdl-0900000000-df21e1e4bdaf2abc236a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0803 C8H10N+ 1 120.0808 -3.98
  121.0875 C8H11N+ 1 121.0886 -9.07
  122.0955 C8H12N+ 1 122.0964 -7.72
  134.0589 C8H8NO+ 1 134.06 -8.39
  134.0957 C9H12N+ 1 134.0964 -5.27
  135.0638 C7[13]CH8NO+ 1 135.0639 -0.83
  148.0742 C9H10NO+ 1 148.0757 -10.12
  149.077 C8[13]CH10NO+ 1 149.0796 -17.52
  150.0538 C8H8NO2+ 1 150.055 -7.52
  151.062 C8H9NO2+ 1 151.0628 -5.12
  152.0651 C7[13]CH9NO2+ 1 152.0667 -10.55
  164.069 C9H10NO2+ 1 164.0706 -9.49
  165.0773 C9H11NO2+ 1 165.0784 -6.86
  166.0848 C9H12NO2+ 1 166.0863 -8.57
  167.088 C8[13]CH12NO2+ 1 167.0902 -12.81
  178.0857 C10H12NO2+ 1 178.0863 -3.09
  179.0934 C10H13NO2+ 1 179.0941 -3.9
  180.0967 C9[13]CH13NO2+ 1 180.098 -7.32
  194.1168 C11H16NO2+ 1 194.1176 -4.09
  195.1201 C10[13]CH16NO2+ 1 195.1215 -7.13
  196.122 C9[13]C2H16NO2+ 1 196.1248 -14.25
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  120.0803 1064 18
  121.0875 1300 22
  122.0955 2544 43
  134.0589 15524 267
  134.0957 820 14
  135.0638 1888 32
  148.0742 6224 107
  149.077 728 12
  150.0538 4336 74
  151.062 47556 819
  152.0651 4652 80
  164.069 2984 51
  165.0773 964 16
  166.0848 57956 999
  167.088 5904 101
  178.0857 1364 23
  179.0934 57828 996
  180.0967 6800 117
  194.1168 40104 691
  195.1201 5356 92
  196.122 432 7
//