ACCESSION: MSBNK-Eawag-EQ01125406
RECORD_TITLE: Fenthion Oxon Sulfone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0fbc-9500000000-0e01dc89a3e60d2da923
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 2.27
  64.9786 H2O2P+ 1 64.9787 -0.84
  65.0386 C5H5+ 1 65.0386 -0.27
  66.0465 C5H6+ 1 66.0464 0.83
  67.0543 C5H7+ 1 67.0542 0.65
  77.0386 C6H5+ 1 77.0386 0.65
  78.0464 C6H6+ 1 78.0464 -0.1
  78.985 CH3O2S+ 1 78.9848 2.2
  78.9942 CH4O2P+ 1 78.9943 -1.21
  79.018 C5H3O+ 1 79.0178 1.69
  79.0542 C6H7+ 1 79.0542 -0.93
  89.0385 C7H5+ 1 89.0386 -0.34
  90.0464 C7H6+ 1 90.0464 0.13
  91.0542 C7H7+ 1 91.0542 0.01
  92.0624 C7H8+ 1 92.0621 3.86
  93.0699 C7H9+ 1 93.0699 0.73
  95.0493 C6H7O+ 1 95.0491 1.34
  103.0542 C8H7+ 1 103.0542 -0.08
  104.062 C8H8+ 1 104.0621 -0.2
  105.0703 C8H9+ 1 105.0699 3.74
  107.049 C7H7O+ 1 107.0491 -1.71
  108.0572 C7H8O+ 1 108.057 1.79
  109.0046 C2H6O3P+ 1 109.0049 -2.54
  113 CH6O4P+ 1 112.9998 1.15
  121.0651 C8H9O+ 1 121.0648 2.8
  123.0439 C7H7O2+ 1 123.0441 -1.18
  127.0155 C2H8O4P+ 1 127.0155 0.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0387 2076772.2 46
  64.9786 1598277 35
  65.0386 16321038 365
  66.0465 2412661 54
  67.0543 1307561.2 29
  77.0386 9396885 210
  78.0464 44591484 999
  78.985 1139808.4 25
  78.9942 6864601 153
  79.018 1057600 23
  79.0542 6107899.5 136
  89.0385 9135494 204
  90.0464 7258792.5 162
  91.0542 38652632 865
  92.0624 961915.8 21
  93.0699 10958262 245
  95.0493 2614232.5 58
  103.0542 27089834 606
  104.062 14837482 332
  105.0703 2711220 60
  107.049 6524899 146
  108.0572 2996954 67
  109.0046 7457525 167
  113 1739366.2 38
  121.0651 3831026.8 85
  123.0439 1568841.4 35
  127.0155 21623272 484
//