ACCESSION: MSBNK-Eawag-EQ01129006
RECORD_TITLE: Paraoxon-ethyl; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0006-9100000000-1b6c52a243cc7499362e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.1
  64.0306 C5H4+ 1 64.0308 -2.39
  65.0385 C5H5+ 1 65.0386 -0.85
  66.0463 C5H6+ 1 66.0464 -1.43
  75.0229 C6H3+ 2 75.0229 0.24
  76.0308 C6H4+ 2 76.0308 1.08
  81.0335 C5H5O+ 2 81.0335 -0.17
  92.0256 C6H4O+ 2 92.0257 -0.65
  94.0413 C6H6O+ 2 94.0413 -0.16
  98.9843 H4O4P+ 1 98.9842 0.82
  109.0284 C6H5O2+ 2 109.0284 0.27
  123.0314 C6H5NO2+ 1 123.0315 -0.61
  154.9895 C6H4O3P+ 1 154.9893 1.64
  155.9965 C6H5O3P+ 1 155.9971 -3.94
  172.9997 C6H6O4P+ 1 172.9998 -0.89
  174.0078 C6H7O4P+ 1 174.0076 0.96
  201.0055 C10H3NO4+ 1 201.0057 -0.96
  202.9978 C6H6NO5P+ 2 202.9978 0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0229 2471904.2 8
  64.0306 3888949.8 13
  65.0385 3526473 12
  66.0463 7137685.5 25
  75.0229 21994814 78
  76.0308 3294741.2 11
  81.0335 3986417.2 14
  92.0256 9570556 33
  94.0413 281670304 999
  98.9843 7063324 25
  109.0284 14081077 49
  123.0314 13795446 48
  154.9895 3844256.8 13
  155.9965 2577196.8 9
  172.9997 8067472.5 28
  174.0078 12513181 44
  201.0055 6742256.5 23
  202.9978 6654611.5 23
//