ACCESSION: MSBNK-Eawag-EQ01141103
RECORD_TITLE: Trichloronat; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4j-0900000000-ee66edde5202b5284335
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9454 PS+ 1 62.9453 1.41
  64.9788 H2O2P+ 2 64.9787 0.95
  80.9559 H2OPS+ 2 80.9558 0.71
  108.9872 C2H6OPS+ 2 108.9871 0.28
  111.0206 C3H8ClO2+ 1 111.0207 -1.58
  126.9979 C3H8ClOS+ 2 126.9979 -0.15
  141.0132 C3H10O2PS+ 2 141.0134 -0.91
  160.9558 C6H3Cl2O+ 2 160.9555 1.68
  196.9322 C6H4Cl3O+ 2 196.9322 0.05
  212.9101 C6H4Cl3S+ 2 212.9094 3.22
  242.8935 C6H3Cl3O2P+ 1 242.8931 1.9
  286.9014 C8H7Cl3OPS+ 1 286.9015 -0.53
  304.9127 C8H9Cl3O2PS+ 1 304.9121 2.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.9454 13188.2 43
  64.9788 13707.6 45
  80.9559 20707.9 68
  108.9872 302569.4 999
  111.0206 39095.9 129
  126.9979 42735.6 141
  141.0132 34899.2 115
  160.9558 14674.8 48
  196.9322 156498.2 516
  212.9101 11443 37
  242.8935 18568.3 61
  286.9014 24714.7 81
  304.9127 42512.9 140
//