ACCESSION: MSBNK-Eawag-EQ01129005
RECORD_TITLE: Paraoxon-ethyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0006-9310000000-361fba1778c88742a93d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0308 C5H4+ 2 64.0308 0.47
  75.0229 C6H3+ 2 75.0229 -0.57
  82.0416 CH9NOP+ 2 82.0416 -0.19
  92.0256 C6H4O+ 2 92.0257 -0.73
  93.0335 C6H5O+ 2 93.0335 0.3
  94.0413 C6H6O+ 2 94.0413 0.09
  98.9842 H4O4P+ 1 98.9842 0.12
  109.0283 C6H5O2+ 2 109.0284 -0.57
  110.0364 C2H9NO2P+ 2 110.0365 -0.99
  123.0314 C6H5NO2+ 1 123.0315 -0.42
  140.0343 C6H6NO3+ 1 140.0342 0.27
  154.9891 C6H4O3P+ 1 154.9893 -1.12
  155.9968 C6H5O3P+ 1 155.9971 -1.69
  172.9996 C6H6O4P+ 1 172.9998 -1.25
  174.0077 C6H7O4P+ 1 174.0076 0.26
  201.0058 C10H3NO4+ 1 201.0057 0.63
  202.9978 C6H6NO5P+ 2 202.9978 0.12
  220.0014 C6H7NO6P+ 1 220.0005 3.88
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  64.0308 1876226.8 8
  75.0229 8258969.5 36
  82.0416 1037237.1 4
  92.0256 6180657 27
  93.0335 979253.4 4
  94.0413 227289200 999
  98.9842 3381200.2 14
  109.0283 9717067 42
  110.0364 6496532 28
  123.0314 12845789 56
  140.0343 2324542.5 10
  154.9891 1824000.1 8
  155.9968 2029289.8 8
  172.9996 3471510.8 15
  174.0077 56852768 249
  201.0058 10341582 45
  202.9978 29468002 129
  220.0014 6050296 26
//