ACCESSION: MSBNK-Eawag-EQ01125202
RECORD_TITLE: Fensulfothion; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0f89-0191000000-4b82eba4ad43c2cdc115
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  156.0068 C7H8S2+ 1 156.0062 4.07
  157.0317 C7H9O2S+ 1 157.0318 -0.2
  173.0089 C7H9OS2+ 1 173.0089 -0.16
  185.0629 C9H13O2S+ 1 185.0631 -1.09
  201.0405 C9H13OS2+ 1 201.0402 1.53
  218.9875 C7H8O4PS+ 1 218.9875 -0.17
  234.9648 C7H8O3PS2+ 1 234.9647 0.47
  235.9725 C7H9O3PS2+ 1 235.9725 0.1
  252.9754 C7H10O4PS2+ 1 252.9753 0.42
  262.9963 C9H12O3PS2+ 1 262.996 1.2
  264.0039 C9H13O3PS2+ 1 264.0038 0.11
  265.9825 C8H11O4PS2+ 1 265.9831 -2.24
  281.0066 C9H14O4PS2+ 1 281.0066 0.3
  309.0381 C11H18O4PS2+ 1 309.0379 0.65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  156.0068 903944.6 7
  157.0317 28390180 224
  173.0089 23806170 188
  185.0629 2457883.8 19
  201.0405 6410725 50
  218.9875 3832400.5 30
  234.9648 39515792 312
  235.9725 1974873.2 15
  252.9754 92459696 732
  262.9963 5756965.5 45
  264.0039 5136331.5 40
  265.9825 1506855.6 11
  281.0066 126166872 999
  309.0381 49242540 389
//