ACCESSION: MSBNK-Eawag-EQ01125402
RECORD_TITLE: Fenthion Oxon Sulfone; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00kb-0090000000-93462eaf03028b64ce28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.9849 CH3O2S+ 1 78.9848 1.42
  104.062 C8H8+ 1 104.0621 -0.64
  121.0648 C8H9O+ 1 121.0648 -0.16
  201.0583 C9H13O3S+ 1 201.058 1.31
  216.0544 C9H13O4P+ 1 216.0546 -0.78
  217.0624 C9H14O4P+ 1 217.0624 -0.2
  231.0779 C10H16O4P+ 1 231.0781 -0.59
  263.0132 C9H12O5PS+ 1 263.0138 -2.03
  281.0239 C9H14O6PS+ 1 281.0243 -1.64
  295.04 C10H16O6PS+ 1 295.04 -0.07
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  78.9849 658407.8 3
  104.062 8587625 40
  121.0648 3096048.8 14
  201.0583 1800516.9 8
  216.0544 12863927 61
  217.0624 108766024 518
  231.0779 4208503.5 20
  263.0132 4237681 20
  281.0239 1277130 6
  295.04 209639264 999
//