ACCESSION: MSBNK-Eawag-EQ01141105
RECORD_TITLE: Trichloronat; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-03e9-4900000000-9a853d33730c912f2796
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9453 PS+ 1 62.9453 -0.52
  64.9787 H2O2P+ 2 64.9787 0.01
  80.9559 H2OPS+ 2 80.9558 0.14
  108.9872 C2H6OPS+ 2 108.9871 0.7
  126.9978 C2H8O2PS+ 2 126.9977 0.57
  132.9606 C5H3Cl2+ 2 132.9606 -0.03
  141.0131 C3H10O2PS+ 2 141.0134 -1.67
  161.9634 C6H4Cl2O+ 2 161.9634 0.28
  196.9325 C6H4Cl3O+ 2 196.9322 1.52
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  62.9453 67247.7 537
  64.9787 10527.7 84
  80.9559 75216.9 600
  108.9872 92284.7 737
  126.9978 21657.7 172
  132.9606 50445.4 402
  141.0131 10138.2 80
  161.9634 125090.1 999
  196.9325 23130.9 184
//