ACCESSION: MSBNK-Antwerp_Univ-AN123208
RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-1471
AC$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 118888.57
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$SPLASH: splash10-0fai-4900000000-67cd25a438f0cd4e5425
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0225 C4H3+ 1 51.0229 -8.22
  65.0388 C5H5+ 1 65.0386 3.94
  66.0453 C5H6+ 1 66.0464 -17.26
  77.0388 C6H5+ 1 77.0386 2.5
  78.0457 C6H6+ 1 78.0464 -8.59
  79.0547 C6H7+ 1 79.0542 5.83
  91.0538 C7H7+ 1 91.0542 -4.8
  92.0503 C6H6N+ 1 92.0495 8.81
  95.0486 C6H7O+ 1 95.0491 -5.86
  104.0492 C7H6N+ 1 104.0495 -2.53
  105.0573 C7H7N+ 1 105.0573 -0.45
  106.0651 C7H8N+ 1 106.0651 -0.61
  107.0719 C7H9N+ 1 107.073 -9.35
  118.0647 C8H8N+ 1 118.0651 -3.51
  120.0805 C8H10N+ 1 120.0808 -2.11
  121.0273 C7H5O2+ 1 121.0284 -8.9
  122.0596 C7H8NO+ 1 122.06 -3.61
  134.0596 C8H8NO+ 1 134.06 -2.92
  150.0546 C8H8NO2+ 1 150.055 -2.45
  151.0623 C8H9NO2+ 1 151.0628 -3.1
  164.0691 C9H10NO2+ 1 164.0706 -9.28
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.0225 381.6 12
  65.0388 5360 169
  66.0453 228.7 7
  77.0388 11128 351
  78.0457 1609.5 50
  79.0547 15910.7 502
  91.0538 247.7 7
  92.0503 248.4 7
  95.0486 330.5 10
  104.0492 1664.6 52
  105.0573 819.8 25
  106.0651 12586.9 397
  107.0719 977 30
  118.0647 581.5 18
  120.0805 539.9 17
  121.0273 379.4 11
  122.0596 212.3 6
  134.0596 31627.8 999
  150.0546 22434.5 708
  151.0623 4141.1 130
  164.0691 246.7 7
//