ACCESSION: MSBNK-Eawag-EQ01120804
RECORD_TITLE: Benzoximate; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a59-1900000000-c53e8dcdcab62651afd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.34
  53.0385 C4H5+ 1 53.0386 -1.05
  77.0385 C6H5+ 1 77.0386 -0.96
  81.0333 C5H5O+ 1 81.0335 -1.95
  94.0413 C6H6O+ 1 94.0413 -0.6
  95.049 C6H7O+ 1 95.0491 -1.14
  105.0334 C7H5O+ 1 105.0335 -0.87
  112.9789 C5H2ClO+ 1 112.9789 0.1
  140.9737 C6H2ClO2+ 1 140.9738 -0.85
  149.0231 C8H5O3+ 2 149.0233 -1.72
  154.9888 C7H4ClO2+ 1 154.9894 -3.78
  155.9967 C7H5ClO2+ 1 155.9973 -3.45
  183.9921 C8H5ClO3+ 1 183.9922 -0.18
  197.0243 C9H8ClNO2+ 2 197.0238 2.5
  199.0156 C9H8ClO3+ 1 199.0156 -0.28
  202.0032 C8H7ClO4+ 1 202.0027 2.4
  216.0183 C9H9ClO4+ 1 216.0184 -0.6
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0229 101110.6 8
  53.0385 700996.5 58
  77.0385 2135894.5 178
  81.0333 74576 6
  94.0413 139070 11
  95.049 793987.9 66
  105.0334 11983845 999
  112.9789 114485.9 9
  140.9737 848075.9 70
  149.0231 105818.2 8
  154.9888 122248.6 10
  155.9967 365875.9 30
  183.9921 6505183 542
  197.0243 116525.5 9
  199.0156 3946782 329
  202.0032 405168 33
  216.0183 183853.2 15
//