ACCESSION: MSBNK-Eawag-EQ01129007
RECORD_TITLE: Paraoxon-ethyl; 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 11290

CH$NAME: Paraoxon-ethyl
CH$NAME: Paraoxon
CH$NAME: diethyl (4-nitrophenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₄NO₆P
CH$EXACT_MASS: 275.0559
CH$SMILES: CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 311-45-5
CH$LINK: CHEBI 27827
CH$LINK: KEGG C06606
CH$LINK: PUBCHEM CID:9395
CH$LINK: INCHIKEY WYMSBXTXOHUIGT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9026

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-303
AC$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 6.797 min

MS$FOCUSED_ION: BASE_PEAK 276.0629
MS$FOCUSED_ION: PRECURSOR_M/Z 276.0632
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$SPLASH: splash10-0006-9000000000-f19374bf32b8ee91bd73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.19
  53.0385 C4H5+ 1 53.0386 -0.57
  55.0179 C3H3O+ 1 55.0178 1.47
  63.023 C5H3+ 2 63.0229 0.87
  64.0307 C5H4+ 2 64.0308 -0.12
  65.0386 C5H5+ 2 65.0386 0.09
  66.0464 C5H6+ 2 66.0464 -0.04
  75.0229 C6H3+ 2 75.0229 0.24
  76.0308 C6H4+ 2 76.0308 0.98
  80.9736 H2O3P+ 1 80.9736 -0.44
  81.0335 C5H5O+ 2 81.0335 -0.08
  82.0415 CH9NOP+ 2 82.0416 -1.59
  92.0256 C6H4O+ 2 92.0257 -0.73
  93.0336 C6H5O+ 2 93.0335 1.04
  94.0413 C6H6O+ 2 94.0413 0
  98.9842 H4O4P+ 1 98.9842 0.35
  98.9993 C4H4OP+ 1 98.9994 -1.31
  109.0284 C6H5O2+ 2 109.0284 -0.29
  110.0365 C2H9NO2P+ 2 110.0365 -0.79
  123.0316 C6H5NO2+ 1 123.0315 0.88
  172.9999 C6H6O4P+ 1 172.9998 0.34
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  50.0151 5314792.5 24
  53.0385 1831268.4 8
  55.0179 2216896.8 10
  63.023 11289118 52
  64.0307 6369582 29
  65.0386 15081851 70
  66.0464 54298620 252
  75.0229 39953168 185
  76.0308 11168314 51
  80.9736 4160235.8 19
  81.0335 16269053 75
  82.0415 1705189.6 7
  92.0256 3343817.5 15
  93.0336 2662513 12
  94.0413 214859744 999
  98.9842 10404634 48
  98.9993 1975176 9
  109.0284 9150939 42
  110.0365 3417074 15
  123.0316 3428632.5 15
  172.9999 1520542.8 7
//