ACCESSION: MSBNK-Eawag-EQ01141104
RECORD_TITLE: Trichloronat; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0bt9-2900000000-c88006ddfd5be977a3e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9454 PS+ 1 62.9453 1.6
  64.9787 H2O2P+ 2 64.9787 -0.58
  80.9559 H2OPS+ 2 80.9558 0.42
  108.9871 C2H6OPS+ 2 108.9871 -0.35
  111.0206 C3H8ClO2+ 1 111.0207 -1.65
  126.9976 C2H8O2PS+ 2 126.9977 -0.75
  132.9612 C5H3Cl2+ 1 132.9606 4.56
  141.0133 C3H10O2PS+ 2 141.0134 -0.26
  160.9557 C6H3Cl2O+ 2 160.9555 0.74
  161.9634 C6H4Cl2O+ 2 161.9634 0.37
  196.9323 C6H4Cl3O+ 2 196.9322 0.52
  242.8935 C6H3Cl3O2P+ 1 242.8931 1.65
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  62.9454 54082 222
  64.9787 15015.5 61
  80.9559 71164.8 293
  108.9871 242525 999
  111.0206 11563.8 47
  126.9976 40578.4 167
  132.9612 15824.9 65
  141.0133 27537.5 113
  160.9557 54397.8 224
  161.9634 124415.8 512
  196.9323 104344.4 429
  242.8935 15224.8 62
//