ACCESSION: MSBNK-Eawag-EQ01125409
RECORD_TITLE: Fenthion Oxon Sulfone; 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 11254

CH$NAME: Fenthion Oxon Sulfone
CH$NAME: dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₆PS
CH$EXACT_MASS: 294.0327
CH$SMILES: CC1=C(C=CC(=C1)OP(=O)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3
CH$LINK: CAS 14086-35-2
CH$LINK: PUBCHEM CID:26449
CH$LINK: INCHIKEY VUTHWSUXEOILTN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24638

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-322
AC$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 4.335 min

MS$FOCUSED_ION: BASE_PEAK 295.0397
MS$FOCUSED_ION: PRECURSOR_M/Z 295.04
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$SPLASH: splash10-0w4r-9000000000-4fcae6390707e8f4bd46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.02
  51.0229 C4H3+ 1 51.0229 -0.63
  52.0307 C4H4+ 1 52.0308 -1.06
  53.0385 C4H5+ 1 53.0386 -1.25
  55.018 C3H3O+ 1 55.0178 2.01
  63.0229 C5H3+ 1 63.0229 -0.78
  64.0308 C5H4+ 1 64.0308 0.13
  64.9788 H2O2P+ 1 64.9787 1.63
  65.0386 C5H5+ 1 65.0386 -0.38
  66.0467 C5H6+ 1 66.0464 4.64
  68.9794 C3HS+ 1 68.9793 0.37
  77.0385 C6H5+ 1 77.0386 -0.64
  78.0463 C6H6+ 1 78.0464 -0.69
  78.9946 CH4O2P+ 1 78.9943 3.14
  79.0541 C6H7+ 1 79.0542 -1.12
  89.0385 C7H5+ 1 89.0386 -0.6
  91.0543 C7H7+ 1 91.0542 1.18
  95.0491 C6H7O+ 1 95.0491 -0.35
  103.0543 C8H7+ 1 103.0542 0.51
  107.0491 C7H7O+ 1 107.0491 0.08
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.015 5937274 297
  51.0229 14748049 738
  52.0307 4122001.2 206
  53.0385 5199470 260
  55.018 1216506.5 60
  63.0229 19947938 999
  64.0308 3040140.2 152
  64.9788 731689.3 36
  65.0386 11752139 588
  66.0467 712796.8 35
  68.9794 943626.1 47
  77.0385 14000306 701
  78.0463 7917170.5 396
  78.9946 960558.2 48
  79.0541 1665108.8 83
  89.0385 17536528 878
  91.0543 3714700.8 186
  95.0491 4712917 236
  103.0543 1775541.6 88
  107.0491 1733686.6 86
//