ACCESSION: MSBNK-Antwerp_Univ-AN123204
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2021.08.17
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1232
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Ethyl 4-(dimethylamino)benzoate
CH$NAME: Ethyl 4-dimethylaminobenzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂
CH$EXACT_MASS: 193.1103
CH$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 10287-53-3
CH$LINK: CHEBI 52073
CH$LINK: PUBCHEM CID:25127
CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 23472
CH$LINK: COMPTOX DTXSID2044763

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 65-1450
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 10/90 at 1.5 min, 5/95 at 5 min, 5/95 at 7.5 min, 80/20 at 7.6 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.434 min

MS$FOCUSED_ION: BASE_PEAK 453.349
MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 164347.99
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 3.1.1

PK$SPLASH: splash10-00kf-0900000000-f0324e7a1b996c6bb027
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.4
  78.0465 C6H6+ 1 78.0464 0.96
  79.0537 C6H7+ 1 79.0542 -6.9
  91.053 C7H7+ 1 91.0542 -13.43
  106.0663 C7H8N+ 1 106.0651 10.82
  107.0723 C7H9N+ 1 107.073 -5.89
  120.0816 C8H10N+ 1 120.0808 6.73
  121.0884 C8H11N+ 1 121.0886 -1.88
  122.0965 C8H12N+ 1 122.0964 0.66
  134.06 C8H8NO+ 1 134.06 -0.4
  134.0962 C9H12N+ 1 134.0964 -1.58
  135.0679 C8H9NO+ 1 135.0679 -0.07
  148.0752 C9H10NO+ 1 148.0757 -3.08
  150.0536 C8H8NO2+ 1 150.055 -8.87
  151.0621 C8H9NO2+ 1 151.0628 -4.34
  164.0696 C9H10NO2+ 1 164.0706 -5.86
  166.0858 C9H12NO2+ 1 166.0863 -2.95
  167.0905 C9H13NO2+ 1 167.0941 -21.55
  179.0936 C10H13NO2+ 1 179.0941 -2.8
  194.1169 C11H16NO2+ 1 194.1176 -3.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0385 377.1 6
  78.0465 272.1 4
  79.0537 460.7 8
  91.053 348.3 6
  106.0663 473.2 8
  107.0723 1184.6 20
  120.0816 278.9 4
  121.0884 958.8 16
  122.0965 1922.7 33
  134.06 7437.2 130
  134.0962 433.1 7
  135.0679 583.8 10
  148.0752 1614.9 28
  150.0536 1218.6 21
  151.0621 16027.2 280
  164.0696 663 11
  166.0858 39557.2 691
  167.0905 204.7 3
  179.0936 26428.5 462
  194.1169 57129.5 999
//