ACCESSION: MSBNK-Eawag-EQ01120807
RECORD_TITLE: Benzoximate; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fb9-9200000000-3c052e2e7134bd088f25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.5
  51.0229 C4H3+ 1 51.0229 -0.64
  53.0022 C3HO+ 1 53.0022 -0.39
  53.0385 C4H5+ 1 53.0386 -0.55
  55.018 C3H3O+ 1 55.0178 2.48
  63.023 C5H3+ 1 63.0229 0.77
  65.0386 C5H5+ 1 65.0386 0.3
  66.01 C4H2O+ 1 66.01 -0.56
  72.9839 C3H2Cl+ 1 72.984 -0.06
  75.0232 C6H3+ 1 75.0229 3.3
  77.0385 C6H5+ 1 77.0386 -0.66
  78.0101 C5H2O+ 1 78.01 0.88
  81.0334 C5H5O+ 1 81.0335 -1.38
  84.9839 C4H2Cl+ 1 84.984 -1
  94.0414 C6H6O+ 2 94.0413 1.34
  95.0491 C6H7O+ 1 95.0491 -0.74
  105.0336 C7H5O+ 2 105.0335 1.45
  109.0651 C7H9O+ 2 109.0648 2.59
  112.9788 C5H2ClO+ 1 112.9789 -0.3
  125.9866 C6H3ClO+ 1 125.9867 -0.71
  140.9737 C6H2ClO2+ 1 140.9738 -0.53
  149.0232 C8H5O3+ 2 149.0233 -0.49
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  50.0151 552278.5 89
  51.0229 3350986.8 544
  53.0022 509740.6 82
  53.0385 1515506.9 246
  55.018 44509.6 7
  63.023 370063 60
  65.0386 108870 17
  66.01 101617.8 16
  72.9839 39449.7 6
  75.0232 44854.6 7
  77.0385 6150693 999
  78.0101 106940.4 17
  81.0334 152757.8 24
  84.9839 156231.7 25
  94.0414 250767.9 40
  95.0491 1783135.8 289
  105.0336 512529.8 83
  109.0651 46505.7 7
  112.9788 1731088.8 281
  125.9866 93984.6 15
  140.9737 1779616.4 289
  149.0232 53856.5 8
//