ACCESSION: MSBNK-Eawag-EQ01125403
RECORD_TITLE: Fenthion Oxon Sulfone; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-0590000000-2ccf1f4dbe5f1483e574
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0464 C6H6+ 1 78.0464 -0.1
  78.9848 CH3O2S+ 1 78.9848 0.17
  79.0543 C6H7+ 1 79.0542 1.19
  91.0541 C7H7+ 1 91.0542 -1
  93.0699 C7H9+ 1 93.0699 0.32
  95.9972 CH5O3P+ 1 95.9971 0.72
  103.0543 C8H7+ 1 103.0542 0.59
  104.0621 C8H8+ 1 104.0621 0.02
  105.0697 C8H9+ 1 105.0699 -1.71
  107.0493 C7H7O+ 1 107.0491 1.93
  109.005 C2H6O3P+ 1 109.0049 0.68
  117.0698 C9H9+ 1 117.0699 -0.69
  118.0778 C9H10+ 1 118.0777 0.95
  121.0647 C8H9O+ 1 121.0648 -0.61
  122.0725 C8H10O+ 1 122.0726 -1.15
  123.0437 C7H7O2+ 1 123.0441 -2.98
  123.0803 C8H11O+ 1 123.0804 -1.44
  127.0153 C2H8O4P+ 1 127.0155 -1.21
  139.0208 C7H7OS+ 1 139.0212 -2.88
  141.0317 C3H10O4P+ 1 141.0311 4.25
  184.0281 C8H9O3P+ 1 184.0284 -1.7
  201.0581 C9H13O3S+ 1 201.058 0.71
  215.0473 C9H12O4P+ 1 215.0468 2.26
  216.0547 C9H13O4P+ 1 216.0546 0.35
  217.0625 C9H14O4P+ 1 217.0624 0.23
  231.0778 C10H16O4P+ 1 231.0781 -1.05
  233.0021 C8H10O4PS+ 1 233.0032 -4.49
  263.014 C9H12O5PS+ 1 263.0138 1.1
  295.0401 C10H16O6PS+ 1 295.04 0.55
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  78.0464 4180914 27
  78.9848 3201814 21
  79.0543 2072841.2 13
  91.0541 5284863.5 34
  93.0699 3584606.8 23
  95.9972 984116.6 6
  103.0543 2210932.2 14
  104.0621 61726464 406
  105.0697 8483113 55
  107.0493 2218605.2 14
  109.005 2747353.5 18
  117.0698 1025966.8 6
  118.0778 2311253 15
  121.0647 23417642 154
  122.0725 2239541.8 14
  123.0437 1672168.6 10
  123.0803 1720791.8 11
  127.0153 10687019 70
  139.0208 1221916.4 8
  141.0317 1266859.9 8
  184.0281 1263605.9 8
  201.0581 4090560 26
  215.0473 1324242.1 8
  216.0547 16585205 109
  217.0625 151873408 999
  231.0778 6234216.5 41
  233.0021 1201396.9 7
  263.014 5578406 36
  295.0401 24703572 162
//