ACCESSION: MSBNK-CASMI_2016-SM880301
RECORD_TITLE: Ethyl-4-dimethylaminobenzoate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8803

CH$NAME: Ethyl-4-dimethylaminobenzoate
CH$NAME: Ethyl 4-dimethylaminobenzoate
CH$NAME: Ethyl 4-(dimethylamino)benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.11028
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.279 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 194.1172
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0006-0900000000-ca24e244d927cc3de0a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.073 C7H9N+ 1 107.073 0.15
  121.0886 C8H11N+ 1 121.0886 -0.19
  122.0964 C8H12N+ 1 122.0964 0.01
  134.06 C8H8NO+ 1 134.06 -0.05
  135.0678 C8H9NO+ 1 135.0679 -0.63
  148.0757 C9H10NO+ 1 148.0757 -0.04
  150.0549 C8H8NO2+ 1 150.055 -0.62
  151.0628 C8H9NO2+ 1 151.0628 0.22
  164.0705 C9H10NO2+ 1 164.0706 -0.72
  166.0863 C9H12NO2+ 1 166.0863 0.43
  178.0859 C10H12NO2+ 1 178.0863 -1.76
  179.0941 C10H13NO2+ 1 179.0941 0.06
  194.1175 C11H16NO2+ 1 194.1176 -0.06
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  107.073 5277933 16
  121.0886 3452225.5 10
  122.0964 2585281.2 8
  134.06 23109162 73
  135.0678 1338873.9 4
  148.0757 717691.4 2
  150.0549 2258841 7
  151.0628 88518248 280
  164.0705 2018597.9 6
  166.0863 132178224 418
  178.0859 1324226.8 4
  179.0941 81803512 259
  194.1175 315376800 999
//