ACCESSION: MSBNK-Eawag-EQ01120809
RECORD_TITLE: Benzoximate; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-53bd50ebdb9d207dc59b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.5
  51.0229 C4H3+ 1 51.0229 -0.2
  53.0022 C3HO+ 1 53.0022 -0.53
  53.0386 C4H5+ 1 53.0386 -0.19
  60.9839 C2H2Cl+ 1 60.984 -0.45
  61.0074 C5H+ 1 61.0073 1.32
  62.0152 C5H2+ 1 62.0151 1.38
  63.023 C5H3+ 1 63.0229 0.77
  65.0386 C5H5+ 1 65.0386 0.3
  72.984 C3H2Cl+ 1 72.984 1.2
  75.0231 C6H3+ 1 75.0229 1.67
  77.0022 C5HO+ 1 77.0022 0.44
  77.0385 C6H5+ 1 77.0386 -0.36
  78.0101 C5H2O+ 1 78.01 0.98
  81.0334 C5H5O+ 1 81.0335 -0.82
  84.9839 C4H2Cl+ 1 84.984 -1.09
  86.963 C3ClO+ 1 86.9632 -2.36
  94.0413 C6H6O+ 1 94.0413 0.13
  95.0492 C6H7O+ 2 95.0491 0.14
  112.9788 C5H2ClO+ 1 112.9789 -0.78
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.0151 2083864.9 417
  51.0229 4984108 999
  53.0022 957538.2 191
  53.0386 478065.2 95
  60.9839 73422.3 14
  61.0074 96560 19
  62.0152 140641.6 28
  63.023 420491 84
  65.0386 39104.4 7
  72.984 81223.3 16
  75.0231 66165.5 13
  77.0022 200898.5 40
  77.0385 1728843.9 346
  78.0101 101519.6 20
  81.0334 39580.3 7
  84.9839 243760.3 48
  86.963 78747.1 15
  94.0413 124696.7 24
  95.0492 554640.1 111
  112.9788 342048.5 68
//