ACCESSION: MSBNK-Eawag-EQ01129004
RECORD_TITLE: Paraoxon-ethyl; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-5960000000-35c747d6053ee9ff497c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0231 C6H3+ 2 75.0229 1.87
  92.0258 C6H4O+ 2 92.0257 1.34
  94.0413 C6H6O+ 2 94.0413 0.09
  98.9841 H4O4P+ 1 98.9842 -0.8
  110.0365 C2H9NO2P+ 2 110.0365 -0.09
  123.0314 C6H5NO2+ 1 123.0315 -1.04
  140.0341 C6H6NO3+ 1 140.0342 -0.71
  173 C6H6O4P+ 1 172.9998 0.78
  174.0077 C6H7O4P+ 1 174.0076 0.17
  201.006 C10H3NO4+ 1 201.0057 1.92
  202.9979 C6H6NO5P+ 2 202.9978 0.57
  220.0006 C6H7NO6P+ 2 220.0005 0.34
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  75.0231 1450309.1 7
  92.0258 3658393.2 17
  94.0413 141086528 685
  98.9841 2085668.9 10
  110.0365 7567520 36
  123.0314 7762461.5 37
  140.0341 8949947 43
  173 2725950 13
  174.0077 205561472 999
  201.006 10240442 49
  202.9979 74451104 361
  220.0006 78874032 383
//