ACCESSION: MSBNK-Eawag-EQ01129009
RECORD_TITLE: Paraoxon-ethyl; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014i-9000000000-7c71a9dee99d3cd82310
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.19
  51.0229 C4H3+ 1 51.0229 0.18
  53.0386 C4H5+ 1 53.0386 0.8
  55.0178 C3H3O+ 1 55.0178 -0.75
  63.0229 C5H3+ 1 63.0229 -0.4
  65.0386 C5H5+ 1 65.0386 -0.27
  66.0464 C5H6+ 1 66.0464 -0.51
  74.0151 C6H2+ 2 74.0151 0.62
  75.0229 C6H3+ 2 75.0229 -0.26
  76.0308 C6H4+ 2 76.0308 0.68
  79.0179 C5H3O+ 2 79.0178 0.73
  80.9737 H2O3P+ 1 80.9736 1.16
  81.0335 C5H5O+ 2 81.0335 0.3
  94.0413 C6H6O+ 2 94.0413 -0.24
  98.9842 H4O4P+ 1 98.9842 0.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.0151 19183462 474
  51.0229 3515985 86
  53.0386 2283011.2 56
  55.0178 7173182.5 177
  63.0229 14128028 349
  65.0386 40387436 999
  66.0464 38954188 963
  74.0151 12972864 320
  75.0229 30786772 761
  76.0308 3230348.5 79
  79.0179 2064672.4 51
  80.9737 3526645.2 87
  81.0335 3899742.2 96
  94.0413 15717157 388
  98.9842 8148964.5 201
//