ACCESSION: MSBNK-Eawag-EQ01133308
RECORD_TITLE: Carbophenothion; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00b9-9100000000-f7b2ebdeae440b171b6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.31
  51.0228 C4H3+ 1 51.0229 -2.38
  63.0228 C5H3+ 1 63.0229 -2.41
  64.9787 H2O2P+ 2 64.9787 0.57
  74.015 C6H2+ 1 74.0151 -0.98
  75.0229 C6H3+ 1 75.0229 -0.12
  77.0387 C6H5+ 1 77.0386 1.65
  78.0464 C6H6+ 1 78.0464 0.34
  78.9402 OPS+ 2 78.9402 0.2
  84.9843 C4H2Cl+ 1 84.984 3.53
  89.0385 C7H5+ 1 89.0386 -0.69
  96.9507 H2O2PS+ 2 96.9508 -0.99
  114.9612 CH4ClO2S+ 1 114.9615 -2.26
  121.0106 C7H5S+ 1 121.0106 -0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0152 15294.4 145
  51.0228 34695.1 330
  63.0228 9880.9 94
  64.9787 25757.8 245
  74.015 72812.7 694
  75.0229 104739.9 999
  77.0387 21363.2 203
  78.0464 24000.9 228
  78.9402 10244.7 97
  84.9843 12313.3 117
  89.0385 22646.5 216
  96.9507 9594.3 91
  114.9612 7422.8 70
  121.0106 65951.7 629
//