ACCESSION: MSBNK-Eawag-EQ01120808
RECORD_TITLE: Benzoximate; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-39177b449bc502335412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.42
  51.0229 C4H3+ 1 51.0229 -0.12
  53.0022 C3HO+ 1 53.0022 0.04
  53.0386 C4H5+ 1 53.0386 -0.19
  61.0073 C5H+ 1 61.0073 0.25
  62.0152 C5H2+ 1 62.0151 1.81
  63.0229 C5H3+ 1 63.0229 -0.14
  65.0389 C5H5+ 1 65.0386 4.64
  66.0098 C4H2O+ 1 66.01 -2.64
  72.9838 C3H2Cl+ 1 72.984 -1.63
  75.0232 C6H3+ 1 75.0229 3.19
  77.0023 C5HO+ 2 77.0022 1.43
  77.0386 C6H5+ 1 77.0386 -0.26
  78.0099 C5H2O+ 1 78.01 -2.06
  81.0334 C5H5O+ 1 81.0335 -1.57
  84.984 C4H2Cl+ 1 84.984 0.44
  86.9634 C3ClO+ 1 86.9632 1.58
  94.0415 C6H6O+ 2 94.0413 1.5
  95.0492 C6H7O+ 2 95.0491 0.47
  112.9789 C5H2ClO+ 1 112.9789 0.17
  140.974 C6H2ClO2+ 1 140.9738 1.31
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 1330697.6 237
  51.0229 5590105 999
  53.0022 977533.4 174
  53.0386 886149.7 158
  61.0073 50325.9 8
  62.0152 71311.6 12
  63.0229 450883.8 80
  65.0389 67914.1 12
  66.0098 86786.1 15
  72.9838 104716.1 18
  75.0232 79598.4 14
  77.0023 246196.4 43
  77.0386 4286092 765
  78.0099 58199.5 10
  81.0334 107271.3 19
  84.984 223707.4 39
  86.9634 66773.9 11
  94.0415 95534.6 17
  95.0492 1100506.8 196
  112.9789 1216164.6 217
  140.974 287989.3 51
//