ACCESSION: MSBNK-Antwerp_Univ-AN123202
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-1398
AC$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 148904.7
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$SPLASH: splash10-0udi-0900000000-838247aa2d0125cd3053
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.039 C5H5+ 1 65.0386 6.36
  77.0387 C6H5+ 1 77.0386 1.89
  78.0464 C6H6+ 1 78.0464 0.13
  79.0552 C6H7+ 1 79.0542 12.57
  104.0625 C8H8+ 1 104.0621 4.45
  106.0649 C7H8N+ 1 106.0651 -1.93
  107.0497 C7H7O+ 1 107.0491 5.25
  107.073 C7H9N+ 1 107.073 0.55
  120.0797 C8H10N+ 1 120.0808 -8.63
  121.0881 C8H11N+ 1 121.0886 -4.26
  122.0956 C8H12N+ 1 122.0964 -6.82
  134.0599 C8H8NO+ 1 134.06 -1.03
  135.0658 C8H9NO+ 1 135.0679 -15.18
  148.0747 C9H10NO+ 1 148.0757 -6.91
  150.0539 C8H8NO2+ 1 150.055 -6.89
  151.0626 C8H9NO2+ 1 151.0628 -1.47
  164.0694 C9H10NO2+ 1 164.0706 -7.38
  165.0748 C9H11NO2+ 1 165.0784 -21.77
  166.0861 C9H12NO2+ 1 166.0863 -0.69
  178.0861 C10H12NO2+ 1 178.0863 -1.05
  179.0932 C10H13NO2+ 1 179.0941 -5.17
  194.1174 C11H16NO2+ 1 194.1176 -0.95
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.039 584.3 11
  77.0387 710.5 13
  78.0464 339.9 6
  79.0552 1434.7 27
  104.0625 312.3 6
  106.0649 3369.2 64
  107.0497 305.4 5
  107.073 4183.3 80
  120.0797 1315.3 25
  121.0881 1346.1 25
  122.0956 693.8 13
  134.0599 29454.3 566
  135.0658 1605.4 30
  148.0747 2047.1 39
  150.0539 7732.9 148
  151.0626 51965.7 999
  164.0694 1214.4 23
  165.0748 448.9 8
  166.0861 16330.9 313
  178.0861 570.4 10
  179.0932 13709.3 263
  194.1174 1433.2 27
//