ACCESSION: MSBNK-Eawag-EQ01129008
RECORD_TITLE: Paraoxon-ethyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-014l-9000000000-93935ea7b70d452075d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.27
  51.023 C4H3+ 2 51.0229 1.52
  53.0386 C4H5+ 1 53.0386 0.15
  55.0178 C3H3O+ 1 55.0178 -0.47
  63.0229 C5H3+ 1 63.0229 -0.16
  64.0308 C5H4+ 2 64.0308 1.43
  65.0386 C5H5+ 2 65.0386 0.2
  66.0464 C5H6+ 2 66.0464 0.19
  74.0151 C6H2+ 2 74.0151 0.51
  75.023 C6H3+ 2 75.0229 0.45
  76.0308 C6H4+ 2 76.0308 0.98
  79.0179 C5H3O+ 2 79.0178 1.12
  80.9739 H2O3P+ 1 80.9736 3.24
  81.0336 C5H5O+ 2 81.0335 1.24
  93.0335 C6H5O+ 2 93.0335 -0.11
  94.0413 C6H6O+ 2 94.0413 0.25
  98.9842 H4O4P+ 1 98.9842 -0.11
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 14483460 177
  51.023 2565674.8 31
  53.0386 3584451.2 44
  55.0178 7220853 88
  63.0229 17866658 219
  64.0308 3420334.2 42
  65.0386 40024980 491
  66.0464 75566288 928
  74.0151 4865886.5 59
  75.023 45475796 558
  76.0308 10076114 123
  79.0179 1987906.6 24
  80.9739 5761856 70
  81.0336 9313917 114
  93.0335 3764522.2 46
  94.0413 81315520 999
  98.9842 9875896 121
//