ACCESSION: MSBNK-Eawag-EQ01125203
RECORD_TITLE: Fensulfothion; 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 11252

CH$NAME: Fensulfothion
CH$NAME: diethoxy-(4-methylsulfinylphenoxy)-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇O₄PS₂
CH$EXACT_MASS: 308.0306
CH$SMILES: CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C
CH$IUPAC: InChI=1S/C11H17O4PS2/c1-4-13-16(17,14-5-2)15-10-6-8-11(9-7-10)18(3)12/h6-9H,4-5H2,1-3H3
CH$LINK: CAS 115-90-2
CH$LINK: CHEBI 34760
CH$LINK: KEGG C14510
CH$LINK: PUBCHEM CID:8292
CH$LINK: INCHIKEY XDNBJTQLKCIJBV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7991

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336
AC$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 7.188 min

MS$FOCUSED_ION: BASE_PEAK 309.0377
MS$FOCUSED_ION: PRECURSOR_M/Z 309.0379
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$SPLASH: splash10-0pir-0890000000-7598b83ebbda845205d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.0413 C6H6O+ 1 94.0413 0.35
  109.0048 C2H6O3P+ 1 109.0049 -0.93
  110.0188 C6H6S+ 1 110.0185 2.95
  140.0287 C7H8OS+ 1 140.029 -2.52
  142.0085 C6H6O2S+ 1 142.0083 1.16
  156.0062 C7H8S2+ 1 156.0062 0.25
  157.0317 C7H9O2S+ 1 157.0318 -0.49
  157.9854 C6H6OS2+ 1 157.9855 -0.25
  173.0089 C7H9OS2+ 1 173.0089 -0.33
  185.063 C9H13O2S+ 1 185.0631 -0.27
  201.041 C9H13OS2+ 1 201.0402 3.58
  218.9874 C7H8O4PS+ 1 218.9875 -0.59
  234.9647 C7H8O3PS2+ 1 234.9647 0.08
  235.9722 C7H9O3PS2+ 1 235.9725 -1.26
  237.9518 C6H7O4PS2+ 1 237.9518 0.1
  252.9753 C7H10O4PS2+ 1 252.9753 0
  264.0037 C9H13O3PS2+ 1 264.0038 -0.46
  265.9835 C8H11O4PS2+ 1 265.9831 1.67
  281.0063 C9H14O4PS2+ 1 281.0066 -1.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  94.0413 1735602.1 23
  109.0048 1401354.1 18
  110.0188 1162723.1 15
  140.0287 5107478.5 68
  142.0085 1370329.2 18
  156.0062 5999081.5 80
  157.0317 74458240 999
  157.9854 1695561.8 22
  173.0089 59469892 797
  185.063 1480537.5 19
  201.041 1928437 25
  218.9874 15190431 203
  234.9647 60454768 811
  235.9722 4619992 61
  237.9518 8239739 110
  252.9753 48502208 650
  264.0037 1990333.9 26
  265.9835 1432843.9 19
  281.0063 11252259 150
//