ACCESSION: MSBNK-Eawag-EQ01120806
RECORD_TITLE: Benzoximate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11208

CH$NAME: Benzoximate
CH$NAME: [C-(3-chloro-2,6-dimethoxyphenyl)-N-ethoxycarbonimidoyl] benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₈ClNO₅
CH$EXACT_MASS: 363.0874
CH$SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3
CH$LINK: CAS 29104-30-1
CH$LINK: PUBCHEM CID:571084
CH$LINK: INCHIKEY BZMIHNKNQJJVRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 496542

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-392
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.695 min

MS$FOCUSED_ION: BASE_PEAK 276.2181
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0946
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 3.11.0.1

PK$SPLASH: splash10-056u-9800000000-bfff66d749c062b8d63b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.03
  51.0229 C4H3+ 1 51.0229 -0.49
  53.0021 C3HO+ 1 53.0022 -1.04
  53.0386 C4H5+ 1 53.0386 -0.12
  55.0178 C3H3O+ 1 55.0178 -0.51
  63.0229 C5H3+ 1 63.0229 0.17
  65.0386 C5H5+ 1 65.0386 -0.06
  75.023 C6H3+ 1 75.0229 1.47
  77.0385 C6H5+ 1 77.0386 -0.36
  81.0334 C5H5O+ 1 81.0335 -0.63
  94.0415 C6H6O+ 2 94.0413 2.15
  95.0491 C6H7O+ 1 95.0491 -0.58
  105.0335 C7H5O+ 2 105.0335 0.51
  109.0649 C7H9O+ 2 109.0648 1.4
  112.9788 C5H2ClO+ 1 112.9789 -1.05
  125.987 C6H3ClO+ 1 125.9867 2.32
  140.9737 C6H2ClO2+ 1 140.9738 -0.31
  149.0232 C8H5O3+ 2 149.0233 -0.9
  154.9897 C7H4ClO2+ 1 154.9894 1.43
  155.997 C7H5ClO2+ 1 155.9973 -1.79
  183.9921 C8H5ClO3+ 1 183.9922 -0.18
  202.0035 C8H7ClO4+ 1 202.0027 3.99
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0151 124710.7 20
  51.0229 942005.6 158
  53.0021 147136.8 24
  53.0386 1736905 291
  55.0178 44225.2 7
  63.0229 130750 21
  65.0386 110196.3 18
  75.023 43748.7 7
  77.0385 5947109.5 999
  81.0334 163982.7 27
  94.0415 307088.3 51
  95.0491 2083123.2 349
  105.0335 3856249.8 647
  109.0649 59297.7 9
  112.9788 658841.5 110
  125.987 231698.5 38
  140.9737 3750719.2 630
  149.0232 352867.4 59
  154.9897 160493.6 26
  155.997 497634.2 83
  183.9921 1567878.8 263
  202.0035 84026.1 14
//