ACCESSION: MSBNK-Eawag-EQ01141108
RECORD_TITLE: Trichloronat; 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 11411

CH$NAME: Trichloronat
CH$NAME: ethoxy-ethyl-sulfanylidene-(2,4,5-trichlorophenoxy)-lambda5-phosphane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₂Cl₃O₂PS
CH$EXACT_MASS: 331.9361
CH$SMILES: CCOP(=S)(CC)OC1=CC(=C(C=C1Cl)Cl)Cl
CH$IUPAC: InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3
CH$LINK: CAS 327-98-0
CH$LINK: CHEBI 82150
CH$LINK: KEGG C19018
CH$LINK: PUBCHEM CID:9477
CH$LINK: INCHIKEY ANIAQSUBRGXWLS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9105

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-361
AC$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 15.307 min

MS$FOCUSED_ION: BASE_PEAK 134.9588
MS$FOCUSED_ION: PRECURSOR_M/Z 332.9434
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$SPLASH: splash10-03di-9000000000-74243465fae02e493cba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 -0.1
  63.0229 C5H3+ 1 63.0229 -0.55
  72.9841 C3H2Cl+ 2 72.984 1.49
  80.9557 H2OPS+ 2 80.9558 -1.93
  82.945 CHCl2+ 2 82.945 0.21
  98.9997 C5H4Cl+ 2 98.9996 1.1
  107.9764 C6HCl+ 2 107.9761 2.14
  161.9636 C6H4Cl2O+ 2 161.9634 1.41
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  62.9453 185626.8 999
  63.0229 62592.8 336
  72.9841 40947.4 220
  80.9557 14584.3 78
  82.945 20679.2 111
  98.9997 30616 164
  107.9764 10678.1 57
  161.9636 8160.5 43
//