ACCESSION: MSBNK-Eawag-EQ359901
RECORD_TITLE: Fenthion-sulfone; 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 3599

CH$NAME: Fenthion-sulfone
CH$NAME: Fenthione sulphone
CH$NAME: O,O-Dimethyl O-[3-methyl-4-(methylsulfonyl)phenyl] phosphorothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₅O₅PS₂
CH$EXACT_MASS: 310.00985
CH$SMILES: CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C
CH$IUPAC: InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3
CH$LINK: CAS 3761-42-0
CH$LINK: PUBCHEM CID:19578
CH$LINK: INCHIKEY ZDHYERRNXRANLI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 18445
CH$LINK: COMPTOX DTXSID6041975

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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 311.0163
MS$FOCUSED_ION: PRECURSOR_M/Z 311.0171
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$SPLASH: splash10-03di-0009000000-2193c73cb618cb52da6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.054 C7H7+ 1 91.0542 -2.6
  109.0049 C2H6O3P+ 1 109.0049 0.03
  124.9819 C2H6O2PS+ 1 124.9821 -0.99
  127.0154 C2H8O4P+ 1 127.0155 -0.57
  137.0419 C8H9S+ 1 137.0419 -0.49
  142.9926 C2H8O3PS+ 1 142.9926 -0.13
  154.9981 C7H7S2+ 2 154.9984 -1.67
  185.0087 C8H9OS2+ 1 185.0089 -1.37
  201.058 C9H13O3S+ 1 201.058 0.14
  217.0351 C9H13O2S2+ 1 217.0351 -0.04
  217.0625 C9H14O4P+ 1 217.0624 0.5
  232.0316 C9H13O3PS+ 1 232.0318 -0.79
  233.0396 C9H14O3PS+ 1 233.0396 -0.08
  247.0552 C10H16O3PS+ 1 247.0552 -0.03
  248.0267 C9H13O4PS+ 1 248.0267 -0.03
  278.9907 C9H12O4PS2+ 1 278.9909 -0.7
  297.0015 C9H14O5PS2+ 1 297.0015 0.17
  311.0168 C10H16O5PS2+ 1 311.0171 -0.9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.054 1100513 1
  109.0049 1191994 1
  124.9819 26278166 34
  127.0154 4108856.5 5
  137.0419 11764892 15
  142.9926 21253614 27
  154.9981 822377.4 1
  185.0087 955876.5 1
  201.058 943388.1 1
  217.0351 6845735.5 8
  217.0625 2236939.8 2
  232.0316 10562471 13
  233.0396 12505816 16
  247.0552 2924462 3
  248.0267 896146.9 1
  278.9907 11909360 15
  297.0015 13050794 17
  311.0168 762730944 999
//