ACCESSION: MSBNK-Eawag-EQ01120805
RECORD_TITLE: Benzoximate; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0a7i-4900000000-db52632abf3abdf65a9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.39
  53.0385 C4H5+ 1 53.0386 -0.55
  55.0179 C3H3O+ 1 55.0178 1.16
  77.0385 C6H5+ 1 77.0386 -0.56
  81.0335 C5H5O+ 1 81.0335 -0.44
  94.0411 C6H6O+ 1 94.0413 -2.07
  95.0491 C6H7O+ 1 95.0491 -0.66
  105.0336 C7H5O+ 2 105.0335 0.8
  109.0652 C7H9O+ 2 109.0648 3.36
  112.9787 C5H2ClO+ 1 112.9789 -1.45
  125.987 C6H3ClO+ 1 125.9867 2.44
  140.9737 C6H2ClO2+ 1 140.9738 -0.64
  149.0232 C8H5O3+ 2 149.0233 -0.49
  154.006 C7H5ClNO+ 1 154.0054 3.57
  154.989 C7H4ClO2+ 1 154.9894 -2.5
  155.9973 C7H5ClO2+ 1 155.9973 0.07
  183.9922 C8H5ClO3+ 1 183.9922 -0.1
  199.0156 C9H8ClO3+ 1 199.0156 -0.2
  202.003 C8H7ClO4+ 1 202.0027 1.42
  216.0188 C9H9ClO4+ 1 216.0184 1.8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.0229 397875.8 53
  53.0385 1355850.5 183
  55.0179 70212.5 9
  77.0385 4408751 595
  81.0335 87050.7 11
  94.0411 177216.6 23
  95.0491 1650691.5 222
  105.0336 7395456 999
  109.0652 44010.2 5
  112.9787 334133.8 45
  125.987 128315.3 17
  140.9737 2326918 314
  149.0232 201975.5 27
  154.006 54318.2 7
  154.989 312755.1 42
  155.9973 742392.6 100
  183.9922 4610447.5 622
  199.0156 602401.6 81
  202.003 304243 41
  216.0188 76193.9 10
//