ACCESSION: MSBNK-Eawag-EQ01133307
RECORD_TITLE: Carbophenothion; LC-ESI-QFT; MS2; CE: 120%; 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 11333

CH$NAME: Carbophenothion
CH$NAME: (4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₆ClO₂PS₃
CH$EXACT_MASS: 341.9739
CH$SMILES: CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl
CH$IUPAC: InChI=1S/C11H16ClO2PS3/c1-3-13-15(16,14-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3
CH$LINK: CAS 786-19-6
CH$LINK: CHEBI 82107
CH$LINK: KEGG C18968
CH$LINK: PUBCHEM CID:13081
CH$LINK: INCHIKEY VEDTXTNSFWUXGQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12536

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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-371
AC$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 14.141 min

MS$FOCUSED_ION: BASE_PEAK 360.9651
MS$FOCUSED_ION: PRECURSOR_M/Z 342.9811
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$SPLASH: splash10-024i-9600000000-b3c8ff1a5135f6fbbf03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 2.78
  59.0494 C3H7O+ 1 59.0491 3.86
  64.9788 H2O2P+ 2 64.9787 1.04
  74.015 C6H2+ 1 74.0151 -0.78
  75.0229 C6H3+ 1 75.0229 -0.73
  77.0386 C6H5+ 1 77.0386 -0.33
  78.0464 C6H6+ 1 78.0464 0.24
  89.0386 C7H5+ 1 89.0386 0.34
  95.0492 C6H7O+ 1 95.0491 0.56
  96.9506 H2O2PS+ 2 96.9508 -1.54
  114.9613 CH4ClO2S+ 1 114.9615 -1.39
  121.0108 C7H5S+ 1 121.0106 0.85
  122.0186 C7H6S+ 1 122.0185 1.29
  125.0155 C7H6Cl+ 2 125.0153 1.92
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0231 21652 239
  59.0494 6042.4 66
  64.9788 26739.1 295
  74.015 26195.7 289
  75.0229 68842.6 762
  77.0386 19594.5 216
  78.0464 29632.8 328
  89.0386 13975.7 154
  95.0492 12583.9 139
  96.9506 34150.4 378
  114.9613 45666 505
  121.0108 90248.3 999
  122.0186 20160.7 223
  125.0155 21148.8 234
//