ACCESSION: MSBNK-Eawag-EQ01133303
RECORD_TITLE: Carbophenothion; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0900000000-56901c68a2b9af16edf7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9614 CH4ClO2S+ 1 114.9615 -0.73
  153.0135 C4H10O2PS+ 2 153.0134 1.01
  156.9874 C7H6ClS+ 2 156.9873 0.24
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  114.9614 52673.4 37
  153.0135 7333.3 5
  156.9874 1397122.4 999
//