ACCESSION: MSBNK-Eawag-EQ370701
RECORD_TITLE: Fenthion-sulfoxide; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3707

CH$NAME: Fenthion-sulfoxide
CH$NAME: Mesulfenos
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfinyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₄PS₂
CH$EXACT_MASS: 294.01494
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C
CH$IUPAC: InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3
CH$LINK: CAS 3761-41-9
CH$LINK: PUBCHEM CID:19577
CH$LINK: INCHIKEY DLAPIMGBBDILHJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18444
CH$LINK: COMPTOX DTXSID9058076

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 7.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.0216
MS$FOCUSED_ION: PRECURSOR_M/Z 295.0222
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 1.9.6

PK$SPLASH: splash10-0002-0090000000-d398f8e53bf9a4b1f596
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 1 105.0699 0.6
  109.005 C2H6O3P+ 1 109.0049 0.85
  124.9821 C2H6O2PS+ 1 124.9821 0.37
  153.0363 C8H9OS+ 1 153.0369 -3.61
  201.0403 C9H13OS2+ 1 201.0402 0.33
  217.0628 C9H14O4P+ 1 217.0624 1.56
  232.0317 C9H13O3PS+ 1 232.0318 -0.1
  233.0394 C9H14O3PS+ 1 233.0396 -0.98
  262.9957 C9H12O3PS2+ 1 262.996 -0.95
  264.0039 C9H13O3PS2+ 1 264.0038 0.29
  278.0195 C10H15O3PS2+ 1 278.0195 -0.02
  279.9989 C9H13O4PS2+ 1 279.9987 0.47
  295.0222 C10H16O4PS2+ 1 295.0222 0.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  105.0699 80374.5 1
  109.005 118675 1
  124.9821 238255.7 3
  153.0363 84295.7 1
  201.0403 890125.5 11
  217.0628 121248.4 1
  232.0317 397349.5 5
  233.0394 155288.7 2
  262.9957 295523.2 3
  264.0039 1933924.5 25
  278.0195 563232 7
  279.9989 3032946 40
  295.0222 75523888 999
//